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PUBCHEM-ZINC06036082

 MMsINC code: MMs03505840
Type: Neutral
Formula: C4H8N2
SMILES:   NC(CC#N)C
InChI:   InChI=1/C4H8N2/c1-4(6)2-3-5/h4H,2,6H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.58409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: 0.1316  SlogP: 0.247284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231253  Sterimol/B1: 2.60525  Sterimol/B2: 2.8868  Sterimol/B3: 2.90799
  Sterimol/B4: 4.08189  Sterimol/L: 8.99793 
 
 Surface and Volume Properties
  Accessible surface: 262.331  Positive charged surface: 182.055  Negative charged surface: 80.2761  Volume: 95.625
  Hydrophobic surface: 108.842  Hydrophilic surface: 153.489
 
 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


MMs03505841
PUBCHEM-ZINC06036082