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PUBCHEM-ZINC00369371

 MMsINC code: MMs02665130
Type: Neutral
Formula: C11H9ClN4O
SMILES:   Clc1cc(NC(=O)Nc2ncccn2)ccc1
InChI:   InChI=1/C11H9ClN4O/c12-8-3-1-4-9(7-8)15-11(17)16-10-13-5-2-6-14-10/h1-7H,(H2,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.673 g/mol  logS: -3.49094  SlogP: 2.774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175813  Sterimol/B1: 2.19676  Sterimol/B2: 2.52071  Sterimol/B3: 3.55256
  Sterimol/B4: 5.1714  Sterimol/L: 15.2915 
 
 Surface and Volume Properties
  Accessible surface: 452.408  Positive charged surface: 266.408  Negative charged surface: 186  Volume: 216.125
  Hydrophobic surface: 355.037  Hydrophilic surface: 97.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.