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NCID-ZINC01562368

 MMsINC code: MMs02224347
Type: Neutral
Formula: C12H10ClN5O
SMILES:   Clc1nc(Nc2ccc(O)cc2)c2c(n1)n(nc2)C
InChI:   InChI=1/C12H10ClN5O/c1-18-11-9(6-14-18)10(16-12(13)17-11)15-7-2-4-8(19)5-3-7/h2-6,19H,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=57.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.699 g/mol  logS: -4.13463  SlogP: 2.8251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0222213  Sterimol/B1: 2.60102  Sterimol/B2: 2.97589  Sterimol/B3: 4.51598
  Sterimol/B4: 5.38904  Sterimol/L: 15.1531 
 
 Surface and Volume Properties
  Accessible surface: 479.1  Positive charged surface: 288.014  Negative charged surface: 185.145  Volume: 238.25
  Hydrophobic surface: 362.955  Hydrophilic surface: 116.145
 
 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.