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NCID-ZINC01646565

 MMsINC code: MMs02287199
Type: Neutral
Formula: C4H6N2O
SMILES:   O=C(N)C(C#N)C
InChI:   InChI=1/C4H6N2O/c1-3(2-5)4(6)7/h3H,1H3,(H2,6,7)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.30236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.105 g/mol  logS: -0.33016  SlogP: -0.368616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17099  Sterimol/B1: 2.16812  Sterimol/B2: 2.56077  Sterimol/B3: 3.25574
  Sterimol/B4: 4.91844  Sterimol/L: 8.49496 
 
 Surface and Volume Properties
  Accessible surface: 262.822  Positive charged surface: 153.065  Negative charged surface: 109.756  Volume: 95.625
  Hydrophobic surface: 70.5226  Hydrophilic surface: 192.2994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.