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NCID-ZINC01730192

 MMsINC code: MMs02353190
Type: Neutral
Formula: C7H10N2O3
SMILES:   O=C1NC(=O)NC=C1CCCO
InChI:   InChI=1/C7H10N2O3/c10-3-1-2-5-4-8-7(12)9-6(5)11/h4,10H,1-3H2,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-16.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.168 g/mol  logS: -0.30379  SlogP: -0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742173  Sterimol/B1: 2.44146  Sterimol/B2: 2.81591  Sterimol/B3: 3.10839
  Sterimol/B4: 5.17336  Sterimol/L: 12.4242 
 
 Surface and Volume Properties
  Accessible surface: 348.193  Positive charged surface: 228.632  Negative charged surface: 119.561  Volume: 151.5
  Hydrophobic surface: 146.146  Hydrophilic surface: 202.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.