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IFLAB-ZINC04479085

 MMsINC code: MMs02052564
Type: Neutral
Formula: C19H15ClN4O
SMILES:   Clc1ccccc1CN1C=Nc2n(ncc2C1=O)-c1ccccc1C
InChI:   InChI=1/C19H15ClN4O/c1-13-6-2-5-9-17(13)24-18-15(10-22-24)19(25)23(12-21-18)11-14-7-3-4-8-16(14)20/h2-10,12H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.809 g/mol  logS: -5.10957  SlogP: 4.41632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127148  Sterimol/B1: 2.71631  Sterimol/B2: 3.10462  Sterimol/B3: 5.07127
  Sterimol/B4: 6.76305  Sterimol/L: 15.4764 
 
 Surface and Volume Properties
  Accessible surface: 570.158  Positive charged surface: 313.402  Negative charged surface: 256.756  Volume: 321
  Hydrophobic surface: 498.356  Hydrophilic surface: 71.802
 
 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.