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NCID-ZINC01718491

 MMsINC code: MMs02343833
Type: Neutral
Formula: C11H7ClN4O
SMILES:   Clc1ccc(Oc2ncnc3nc[nH]c23)cc1
InChI:   InChI=1/C11H7ClN4O/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.657 g/mol  logS: -4.3002  SlogP: 2.7986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927504  Sterimol/B1: 2.28487  Sterimol/B2: 3.60054  Sterimol/B3: 4.32601
  Sterimol/B4: 4.50833  Sterimol/L: 14.4281 
 
 Surface and Volume Properties
  Accessible surface: 431.721  Positive charged surface: 248.863  Negative charged surface: 182.858  Volume: 208.5
  Hydrophobic surface: 314.553  Hydrophilic surface: 117.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.