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NCID-ZINC01585613

 MMsINC code: MMs02241952
Type: Tautomer
Formula: C20H15ClN8
SMILES:   Clc1nc(nc(n1)N)Nc1ccc(cc1)-c1[nH]c2cc(ccc2c1)-c1[nH]ccn1
InChI:   InChI=1/C20H15ClN8/c21-18-27-19(22)29-20(28-18)25-14-5-3-11(4-6-14)15-9-12-1-2-13(10-16(12)26-15)17-23-7-8-24-17/h1-10,26H,(H,23,24)(H3,22,25,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.74539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.849 g/mol  logS: -8.30587  SlogP: 4.3892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00805683  Sterimol/B1: 2.13866  Sterimol/B2: 4.33917  Sterimol/B3: 4.51481
  Sterimol/B4: 5.12651  Sterimol/L: 22.6097 
 
 Surface and Volume Properties
  Accessible surface: 664.195  Positive charged surface: 367.08  Negative charged surface: 292.215  Volume: 354.375
  Hydrophobic surface: 425.371  Hydrophilic surface: 238.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02241951
NCID-ZINC01585613