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NANOSIN-ZINC00236535

 MMsINC code: MMs02191079
Type: Neutral
Formula: C5H8N2O2
SMILES:   O=C1NCCN1C(=O)C
InChI:   InChI=1/C5H8N2O2/c1-4(8)7-3-2-6-5(7)9/h2-3H2,1H3,(H,6,9)

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Potential Energy
Epot(MMFF94)=-3.10412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: -0.04185  SlogP: -0.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071244  Sterimol/B1: 2.37983  Sterimol/B2: 2.38425  Sterimol/B3: 3.47812
  Sterimol/B4: 3.88914  Sterimol/L: 9.29987 
 
 Surface and Volume Properties
  Accessible surface: 287.65  Positive charged surface: 211.045  Negative charged surface: 76.6049  Volume: 116.25
  Hydrophobic surface: 176.243  Hydrophilic surface: 111.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.