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KEYORGANICS-ZINC00168665

 MMsINC code: MMs02093013
Type: Neutral
Formula: C10H8ClN3O
SMILES:   Clc1cc(N)ccc1Oc1ncccn1
InChI:   InChI=1/C10H8ClN3O/c11-8-6-7(12)2-3-9(8)15-10-13-4-1-5-14-10/h1-6H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.647 g/mol  logS: -3.12736  SlogP: 2.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110158  Sterimol/B1: 3.05674  Sterimol/B2: 3.55557  Sterimol/B3: 4.23781
  Sterimol/B4: 4.79507  Sterimol/L: 12.8109 
 
 Surface and Volume Properties
  Accessible surface: 407.128  Positive charged surface: 245.159  Negative charged surface: 161.969  Volume: 194.5
  Hydrophobic surface: 322.56  Hydrophilic surface: 84.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.