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PUBCHEM-ZINC06072392

 MMsINC code: MMs03525228
Type: Neutral
Formula: C16H21N7O3
SMILES:   O=C(Nc1cc(n(c1)C)C(=O)NCCC(N)=N)c1n(cc(NC=O)c1)C
InChI:   InChI=1/C16H21N7O3/c1-22-7-10(20-9-24)5-13(22)16(26)21-11-6-12(23(2)8-11)15(25)19-4-3-14(17)18/h5-9H,3-4H2,1-2H3,(H3,17,18)(H,19,25)(H,20,24)(H,21,26)

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Potential Energy
Epot(MMFF94)=26.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.39 g/mol  logS: -0.94091  SlogP: 0.95847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00726526  Sterimol/B1: 2.1044  Sterimol/B2: 2.27951  Sterimol/B3: 2.67908
  Sterimol/B4: 9.77783  Sterimol/L: 19.2945 
 
 Surface and Volume Properties
  Accessible surface: 642.652  Positive charged surface: 470.543  Negative charged surface: 172.109  Volume: 333.125
  Hydrophobic surface: 322.5  Hydrophilic surface: 320.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03525229
PUBCHEM-ZINC06072392