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NCID-ZINC01684015

 MMsINC code: MMs02317528
Type: Ionized
Formula: C13H9N4O4-
SMILES:   O=C([O-])c1ccccc1\C=N\N=C/1\NC=C([N+](=O)[O-])C=C\1
InChI:   InChI=1/C13H10N4O4/c18-13(19)11-4-2-1-3-9(11)7-15-16-12-6-5-10(8-14-12)17(20)21/h1-8H,(H,14,16)(H,18,19)/p-1/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.239 g/mol  logS: -3.84836  SlogP: 0.06  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00712482  Sterimol/B1: 2.13199  Sterimol/B2: 2.56081  Sterimol/B3: 3.09824
  Sterimol/B4: 6.65568  Sterimol/L: 16.2382 
 
 Surface and Volume Properties
  Accessible surface: 496.055  Positive charged surface: 212.433  Negative charged surface: 283.621  Volume: 246.5
  Hydrophobic surface: 254.958  Hydrophilic surface: 241.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02317527
NCID-ZINC01684015