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IBS-ZINC02435782

 MMsINC code: MMs01863452
Type: Neutral
Formula: C17H16N4O
SMILES:   O=C/1N=C2N(N=C3CCC=C3N2)\C\1=C/CCc1ccccc1
InChI:   InChI=1/C17H16N4O/c22-16-15(11-4-8-12-6-2-1-3-7-12)21-17(19-16)18-13-9-5-10-14(13)20-21/h1-3,6-7,9,11H,4-5,8,10H2,(H,18,19,22)/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -3.8963  SlogP: 2.33817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459131  Sterimol/B1: 2.86295  Sterimol/B2: 3.26577  Sterimol/B3: 3.29035
  Sterimol/B4: 8.40553  Sterimol/L: 14.275 
 
 Surface and Volume Properties
  Accessible surface: 529.164  Positive charged surface: 322.982  Negative charged surface: 206.182  Volume: 282.875
  Hydrophobic surface: 371.42  Hydrophilic surface: 157.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.