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PUBCHEM-ZINC03646724

 MMsINC code: MMs03033101
Type: Neutral
Formula: C15H21N7O2
SMILES:   O=C(Nc1cc(n(c1)C)C(=O)NCCC(N)=N)c1n(cc(N)c1)C
InChI:   InChI=1/C15H21N7O2/c1-21-7-9(16)5-11(21)15(24)20-10-6-12(22(2)8-10)14(23)19-4-3-13(17)18/h5-8H,3-4,16H2,1-2H3,(H3,17,18)(H,19,23)(H,20,24)

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Potential Energy
Epot(MMFF94)=14.9273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.38 g/mol  logS: -0.56342  SlogP: 0.97237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00804415  Sterimol/B1: 2.14519  Sterimol/B2: 2.32853  Sterimol/B3: 2.64327
  Sterimol/B4: 9.62928  Sterimol/L: 18.3272 
 
 Surface and Volume Properties
  Accessible surface: 615.363  Positive charged surface: 453.566  Negative charged surface: 161.797  Volume: 312.5
  Hydrophobic surface: 312.987  Hydrophilic surface: 302.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03033106
PUBCHEM-ZINC03646724


MMs03033102
PUBCHEM-ZINC03646724


MMs03033103
PUBCHEM-ZINC03646724


MMs03033104
PUBCHEM-ZINC03646724


MMs03033105
PUBCHEM-ZINC03646724