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ASINEX-ZINC00209571

 MMsINC code: MMs00092828
Type: Neutral
Formula: C9H13N3O3
SMILES:   O1CCN(CC1)CC1=CNC(=O)NC1=O
InChI:   InChI=1/C9H13N3O3/c13-8-7(5-10-9(14)11-8)6-12-1-3-15-4-2-12/h5H,1-4,6H2,(H2,10,11,13,14)

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Potential Energy
Epot(MMFF94)=16.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -0.61201  SlogP: -0.9581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133572  Sterimol/B1: 2.43942  Sterimol/B2: 2.88547  Sterimol/B3: 3.83962
  Sterimol/B4: 5.49526  Sterimol/L: 12.5055 
 
 Surface and Volume Properties
  Accessible surface: 383.283  Positive charged surface: 286.363  Negative charged surface: 96.9198  Volume: 187.75
  Hydrophobic surface: 224.967  Hydrophilic surface: 158.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00092829
ASINEX-ZINC00209571