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NCID-ZINC02036685

 MMsINC code: MMs02378932
Type: Neutral
Formula: C5H8N2O2
SMILES:   O=C1NC(=O)NC1CC
InChI:   InChI=1/C5H8N2O2/c1-2-3-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-13.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: -0.66946  SlogP: -0.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124319  Sterimol/B1: 2.88474  Sterimol/B2: 3.09507  Sterimol/B3: 3.38511
  Sterimol/B4: 4.37185  Sterimol/L: 9.07043 
 
 Surface and Volume Properties
  Accessible surface: 290.751  Positive charged surface: 181.978  Negative charged surface: 108.773  Volume: 114.75
  Hydrophobic surface: 107.404  Hydrophilic surface: 183.347
 
 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.