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PUBCHEM-ZINC04086166

 MMsINC code: MMs03089085
Type: Neutral
Formula: C15H16N4O
SMILES:   O(CCCC)c1ccc(cc1)\C=N\C(C(=N)C#N)C#N
InChI:   InChI=1/C15H16N4O/c1-2-3-8-20-13-6-4-12(5-7-13)11-19-15(10-17)14(18)9-16/h4-7,11,15,18H,2-3,8H2,1H3/b18-14-,19-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.86719  SlogP: 2.71994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318555  Sterimol/B1: 3.16708  Sterimol/B2: 3.45312  Sterimol/B3: 4.72865
  Sterimol/B4: 5.53776  Sterimol/L: 19.0093 
 
 Surface and Volume Properties
  Accessible surface: 563.119  Positive charged surface: 331.829  Negative charged surface: 231.29  Volume: 273.625
  Hydrophobic surface: 321.085  Hydrophilic surface: 242.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.