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NCID-ZINC01592677

 MMsINC code: MMs02247128
Type: Neutral
Formula: C9H13N3O3
SMILES:   O=C1NC(=O)N(C=C1)CCCCC(=O)N
InChI:   InChI=1/C9H13N3O3/c10-7(13)3-1-2-5-12-6-4-8(14)11-9(12)15/h4,6H,1-3,5H2,(H2,10,13)(H,11,14,15)

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Potential Energy
Epot(MMFF94)=-16.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -0.87108  SlogP: -0.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714297  Sterimol/B1: 2.42084  Sterimol/B2: 2.6285  Sterimol/B3: 3.52482
  Sterimol/B4: 5.16244  Sterimol/L: 14.8394 
 
 Surface and Volume Properties
  Accessible surface: 419.009  Positive charged surface: 272.377  Negative charged surface: 146.632  Volume: 192
  Hydrophobic surface: 192.544  Hydrophilic surface: 226.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.