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PUBCHEM-ZINC05995992

 MMsINC code: MMs03479952
Type: Neutral
Formula: C11H8ClN5O4
SMILES:   Clc1ccc(N=NC=2C(=O)NC(=O)NC=2N)cc1C(O)=O
InChI:   InChI=1/C11H8ClN5O4/c12-6-2-1-4(3-5(6)10(19)20)16-17-7-8(13)14-11(21)15-9(7)18/h1-3H,(H,19,20)(H4,13,14,15,18,21)/b17-16+

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Potential Energy
Epot(MMFF94)=32.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.669 g/mol  logS: -3.09169  SlogP: 1.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000522174  Sterimol/B1: 2.10888  Sterimol/B2: 2.20539  Sterimol/B3: 3.07543
  Sterimol/B4: 5.79304  Sterimol/L: 15.3661 
 
 Surface and Volume Properties
  Accessible surface: 479.707  Positive charged surface: 255.953  Negative charged surface: 223.754  Volume: 238.375
  Hydrophobic surface: 183.764  Hydrophilic surface: 295.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03479953
PUBCHEM-ZINC05995992