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IFLAB-ZINC02454952

 MMsINC code: MMs01988877
Type: Neutral
Formula: C12H9ClN4
SMILES:   Clc1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C12H9ClN4/c1-8-3-2-4-9(5-8)17-12-10(6-16-17)11(13)14-7-15-12/h2-7H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.685 g/mol  logS: -4.5723  SlogP: 2.77732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358049  Sterimol/B1: 2.56157  Sterimol/B2: 3.20906  Sterimol/B3: 3.35374
  Sterimol/B4: 5.49028  Sterimol/L: 14.0978 
 
 Surface and Volume Properties
  Accessible surface: 440.048  Positive charged surface: 234.383  Negative charged surface: 200.129  Volume: 219.75
  Hydrophobic surface: 363.589  Hydrophilic surface: 76.459
 
 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.