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ENAMINE-ZINC06651942

 MMsINC code: MMs01692550
Type: Neutral
Formula: C18H14ClN5O
SMILES:   Clc1nc2c(cc1Cn1nc(nn1)-c1cc(OC)ccc1)cccc2
InChI:   InChI=1/C18H14ClN5O/c1-25-15-7-4-6-13(10-15)18-21-23-24(22-18)11-14-9-12-5-2-3-8-16(12)20-17(14)19/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.797 g/mol  logS: -5.3675  SlogP: 3.865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779072  Sterimol/B1: 2.85322  Sterimol/B2: 4.09058  Sterimol/B3: 5.04259
  Sterimol/B4: 6.21205  Sterimol/L: 17.5761 
 
 Surface and Volume Properties
  Accessible surface: 595.332  Positive charged surface: 326.839  Negative charged surface: 263.369  Volume: 315
  Hydrophobic surface: 493.59  Hydrophilic surface: 101.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.