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NCID-ZINC05663589

 MMsINC code: MMs02484435
Type: Tautomer
Formula: C4H10N2
SMILES:   NC\C=C/CN
InChI:   InChI=1/C4H10N2/c5-3-1-2-4-6/h1-2H,3-6H2/b2-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.27293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.138 g/mol  logS: 0.52092  SlogP: -0.54  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109821  Sterimol/B1: 2.37799  Sterimol/B2: 2.54346  Sterimol/B3: 3.30933
  Sterimol/B4: 3.70968  Sterimol/L: 9.29468 
 
 Surface and Volume Properties
  Accessible surface: 277.327  Positive charged surface: 220.077  Negative charged surface: 57.2509  Volume: 100.875
  Hydrophobic surface: 99.1954  Hydrophilic surface: 178.1316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02484434
NCID-ZINC05663589