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NCID-ZINC04403946

 MMsINC code: MMs02384983
Type: Neutral
Formula: C5H8N2O2
SMILES:   O=C1NC(CC1)C(=O)N
InChI:   InChI=1/C5H8N2O2/c6-5(9)3-1-2-4(8)7-3/h3H,1-2H2,(H2,6,9)(H,7,8)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=18.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: -0.2742  SlogP: -1.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132889  Sterimol/B1: 2.39873  Sterimol/B2: 2.58454  Sterimol/B3: 3.20906
  Sterimol/B4: 4.56703  Sterimol/L: 9.46994 
 
 Surface and Volume Properties
  Accessible surface: 290.26  Positive charged surface: 191.04  Negative charged surface: 99.2199  Volume: 115
  Hydrophobic surface: 109.978  Hydrophilic surface: 180.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.