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CHEMBRIDGE-ZINC00232596

 MMsINC code: MMs00597084
Type: Ionized
Formula: C18H13N4O3-
SMILES:   O=C(N\N=C\c1ccc(cc1)C(=O)[O-])c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C18H14N4O3/c23-17(16-10-15(20-21-16)13-4-2-1-3-5-13)22-19-11-12-6-8-14(9-7-12)18(24)25/h1-11H,(H,20,21)(H,22,23)(H,24,25)/p-1/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.327 g/mol  logS: -4.75214  SlogP: 1.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00150169  Sterimol/B1: 2.19518  Sterimol/B2: 2.50325  Sterimol/B3: 3.58863
  Sterimol/B4: 4.07512  Sterimol/L: 21.891 
 
 Surface and Volume Properties
  Accessible surface: 605.451  Positive charged surface: 294.376  Negative charged surface: 311.076  Volume: 307.125
  Hydrophobic surface: 371.085  Hydrophilic surface: 234.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00597083
CHEMBRIDGE-ZINC00232596