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PUBCHEM-ZINC06257254

 MMsINC code: MMs03642879
Type: Neutral
Formula: C16H13ClN4O3
SMILES:   Clc1cc2c(n(C)c(O)c2N=NC(=O)c2cc(N)ccc2O)cc1
InChI:   InChI=1/C16H13ClN4O3/c1-21-12-4-2-8(17)6-10(12)14(16(21)24)19-20-15(23)11-7-9(18)3-5-13(11)22/h2-7,22,24H,18H2,1H3/b20-19+

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Potential Energy
Epot(MMFF94)=95.7322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.758 g/mol  logS: -3.83547  SlogP: 4.1084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00468616  Sterimol/B1: 2.03498  Sterimol/B2: 2.06615  Sterimol/B3: 2.50095
  Sterimol/B4: 8.55367  Sterimol/L: 16.4571 
 
 Surface and Volume Properties
  Accessible surface: 567.485  Positive charged surface: 308.658  Negative charged surface: 253.267  Volume: 298.375
  Hydrophobic surface: 395.701  Hydrophilic surface: 171.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.