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PUBCHEM-ZINC06056842

 MMsINC code: MMs03516841
Type: Neutral
Formula: C17H14ClN5O2
SMILES:   Clc1ccc(cc1)-c1nn(C)c(N)c1N=Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H14ClN5O2/c1-23-16(19)15(14(22-23)10-2-6-12(18)7-3-10)21-20-13-8-4-11(5-9-13)17(24)25/h2-9H,19H2,1H3,(H,24,25)/b21-20+

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Potential Energy
Epot(MMFF94)=95.3371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.785 g/mol  logS: -4.73874  SlogP: 4.7955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177048  Sterimol/B1: 2.3022  Sterimol/B2: 2.734  Sterimol/B3: 2.80508
  Sterimol/B4: 11.3507  Sterimol/L: 15.2924 
 
 Surface and Volume Properties
  Accessible surface: 596.862  Positive charged surface: 315.463  Negative charged surface: 281.399  Volume: 316.25
  Hydrophobic surface: 439.956  Hydrophilic surface: 156.906
 
 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


MMs03516842
PUBCHEM-ZINC06056842