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IBS-ZINC00547899

 MMsINC code: MMs01753171
Type: Neutral
Formula: C16H11N5O
SMILES:   O=C1N(C=Nc2c1n(c(C)c2C#N)-c1ccccc1)CC#N
InChI:   InChI=1/C16H11N5O/c1-11-13(9-18)14-15(16(22)20(8-7-17)10-19-14)21(11)12-5-3-2-4-6-12/h2-6,10H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.298 g/mol  logS: -3.33744  SlogP: 2.29659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116122  Sterimol/B1: 3.47095  Sterimol/B2: 4.21861  Sterimol/B3: 4.7118
  Sterimol/B4: 7.28487  Sterimol/L: 11.9746 
 
 Surface and Volume Properties
  Accessible surface: 508.099  Positive charged surface: 288.435  Negative charged surface: 219.664  Volume: 272.125
  Hydrophobic surface: 284.568  Hydrophilic surface: 223.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.