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ASINEX-ZINC01592098

 MMsINC code: MMs00255381
Type: Neutral
Formula: C5H9N3O2
SMILES:   OC(=O)CNC=1NCCN=1
InChI:   InChI=1/C5H9N3O2/c9-4(10)3-8-5-6-1-2-7-5/h1-3H2,(H,9,10)(H2,6,7,8)

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Potential Energy
Epot(MMFF94)=-3.82713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.146 g/mol  logS: 0.15622  SlogP: -1.3802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355925  Sterimol/B1: 2.38158  Sterimol/B2: 2.38253  Sterimol/B3: 2.98019
  Sterimol/B4: 3.46941  Sterimol/L: 11.3324 
 
 Surface and Volume Properties
  Accessible surface: 329.919  Positive charged surface: 260.366  Negative charged surface: 69.5535  Volume: 128
  Hydrophobic surface: 135.648  Hydrophilic surface: 194.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00255382
ASINEX-ZINC01592098