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NCID-ZINC03588861

 MMsINC code: MMs02380538
Type: Neutral
Formula: C8H10N2O3
SMILES:   O=C1NC(=O)N(C=C1)C1CC1CO
InChI:   InChI=1/C8H10N2O3/c11-4-5-3-6(5)10-2-1-7(12)9-8(10)13/h1-2,5-6,11H,3-4H2,(H,9,12,13)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=9.77707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -0.53146  SlogP: -0.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996683  Sterimol/B1: 2.53073  Sterimol/B2: 3.04199  Sterimol/B3: 3.65409
  Sterimol/B4: 5.56156  Sterimol/L: 12.3211 
 
 Surface and Volume Properties
  Accessible surface: 366.278  Positive charged surface: 224.201  Negative charged surface: 142.077  Volume: 162.25
  Hydrophobic surface: 157.496  Hydrophilic surface: 208.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.