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PUBCHEM-ZINC05380252

 MMsINC code: MMs03252462
Type: Neutral
Formula: C8H11N3O
SMILES:   O=C(N(CC#N)CC#N)C(C)C
InChI:   InChI=1/C8H11N3O/c1-7(2)8(12)11(5-3-9)6-4-10/h7H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -0.82276  SlogP: 0.518168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195718  Sterimol/B1: 2.75541  Sterimol/B2: 2.86344  Sterimol/B3: 3.52793
  Sterimol/B4: 6.69485  Sterimol/L: 10.0122 
 
 Surface and Volume Properties
  Accessible surface: 364.599  Positive charged surface: 213.343  Negative charged surface: 151.256  Volume: 170
  Hydrophobic surface: 147.696  Hydrophilic surface: 216.903
 
 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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Ions/Tautomers related molecules: no related molecules available.