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NCID-ZINC05810851

 MMsINC code: MMs02500364
Type: Neutral
Formula: C4H8N4O
SMILES:   OCCN\C(=N/C#N)\N
InChI:   InChI=1/C4H8N4O/c5-3-8-4(6)7-1-2-9/h9H,1-2H2,(H3,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.135 g/mol  logS: -0.03588  SlogP: -1.63592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492484  Sterimol/B1: 2.47015  Sterimol/B2: 2.58386  Sterimol/B3: 2.70825
  Sterimol/B4: 3.7227  Sterimol/L: 11.4685 
 
 Surface and Volume Properties
  Accessible surface: 317.401  Positive charged surface: 224.179  Negative charged surface: 93.2222  Volume: 121.5
  Hydrophobic surface: 82.8082  Hydrophilic surface: 234.5928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.