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NCID-ZINC01561254

 MMsINC code: MMs02223456
Type: Neutral
Formula: C12H10N3O7P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)(=O)N
InChI:   InChI=1/C12H10N3O7P/c13-23(20,21-11-5-1-9(2-6-11)14(16)17)22-12-7-3-10(4-8-12)15(18)19/h1-8H,(H2,13,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.2 g/mol  logS: -4.68192  SlogP: 1.9574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049749  Sterimol/B1: 2.5638  Sterimol/B2: 3.26386  Sterimol/B3: 3.62614
  Sterimol/B4: 5.3326  Sterimol/L: 17.0433 
 
 Surface and Volume Properties
  Accessible surface: 520.959  Positive charged surface: 204.839  Negative charged surface: 316.121  Volume: 263.375
  Hydrophobic surface: 268.526  Hydrophilic surface: 252.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.