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PUBCHEM-ZINC02046905

 MMsINC code: MMs02865181
Type: Neutral
Formula: C8H12N2O3
SMILES:   O=C1NC(=O)NC(CCCO)=C1C
InChI:   InChI=1/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)

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Potential Energy
Epot(MMFF94)=-11.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -0.60995  SlogP: -0.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846125  Sterimol/B1: 2.12956  Sterimol/B2: 2.90239  Sterimol/B3: 3.0527
  Sterimol/B4: 6.71229  Sterimol/L: 11.7466 
 
 Surface and Volume Properties
  Accessible surface: 368.762  Positive charged surface: 242.836  Negative charged surface: 125.926  Volume: 167.5
  Hydrophobic surface: 168.177  Hydrophilic surface: 200.585
 
 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.