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PUBCHEM-ZINC05761315

 MMsINC code: MMs03374579
Type: Neutral
Formula: C13H24N6O3
SMILES:   OC(=O)C(NC(=O)C(N)C(C)C)C1N2C(C2)C(N=C(N)N)C1
InChI:   InChI=1/C13H24N6O3/c1-5(2)9(14)11(20)18-10(12(21)22)7-3-6(17-13(15)16)8-4-19(7)8/h5-10H,3-4,14H2,1-2H3,(H,18,20)(H,21,22)(H4,15,16,17)/t6-,7-,8+,9+,10+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.374 g/mol  logS: -0.89894  SlogP: -2.3624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115095  Sterimol/B1: 3.06284  Sterimol/B2: 4.62558  Sterimol/B3: 4.82512
  Sterimol/B4: 5.16406  Sterimol/L: 14.0971 
 
 Surface and Volume Properties
  Accessible surface: 562.105  Positive charged surface: 403.378  Negative charged surface: 158.727  Volume: 292.875
  Hydrophobic surface: 243.743  Hydrophilic surface: 318.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03374580
PUBCHEM-ZINC05761315