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NCID-ZINC01586438

 MMsINC code: MMs02242554
Type: Tautomer
Formula: C5H7N3
SMILES:   N(CC#N)(CC#N)C
InChI:   InChI=1/C5H7N3/c1-8(4-2-6)5-3-7/h4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: -0.24317  SlogP: -0.034632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1698  Sterimol/B1: 2.02284  Sterimol/B2: 2.57403  Sterimol/B3: 3.18412
  Sterimol/B4: 4.61698  Sterimol/L: 10.4874 
 
 Surface and Volume Properties
  Accessible surface: 291.653  Positive charged surface: 194.702  Negative charged surface: 96.9511  Volume: 116.75
  Hydrophobic surface: 121.864  Hydrophilic surface: 169.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02242553
NCID-ZINC01586438