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PUBCHEM-ZINC05497454

 MMsINC code: MMs03286907
Type: Neutral
Formula: C9H13N3O
SMILES:   O=C(N(CC#N)CC#N)CC(C)C
InChI:   InChI=1/C9H13N3O/c1-8(2)7-9(13)12(5-3-10)6-4-11/h8H,5-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -1.65143  SlogP: 0.908268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178248  Sterimol/B1: 2.68471  Sterimol/B2: 3.07495  Sterimol/B3: 4.89041
  Sterimol/B4: 5.62787  Sterimol/L: 11.2901 
 
 Surface and Volume Properties
  Accessible surface: 397.659  Positive charged surface: 245.35  Negative charged surface: 152.309  Volume: 186.25
  Hydrophobic surface: 178.428  Hydrophilic surface: 219.231
 
 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.