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NCID-ZINC01607293

 MMsINC code: MMs02259108
Type: Neutral
Formula: C4H6N2O2
SMILES:   OC(=O)C(N)CC#N
InChI:   InChI=1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: 0.46297  SlogP: -0.688016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165861  Sterimol/B1: 2.47735  Sterimol/B2: 2.52015  Sterimol/B3: 3.40706
  Sterimol/B4: 4.34812  Sterimol/L: 9.68704 
 
 Surface and Volume Properties
  Accessible surface: 276.921  Positive charged surface: 165.028  Negative charged surface: 111.893  Volume: 103
  Hydrophobic surface: 54.9508  Hydrophilic surface: 221.9702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02259109
NCID-ZINC01607293