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ENAMINE-ZINC02066019

 MMsINC code: MMs01247814
Type: Neutral
Formula: C15H10N4O4
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H10N4O4/c20-13-6-5-10(19(22)23)7-9(13)8-16-18-14-11-3-1-2-4-12(11)17-15(14)21/h1-8,20H,(H,17,18,21)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.269 g/mol  logS: -4.57091  SlogP: 2.0757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100439  Sterimol/B1: 2.097  Sterimol/B2: 2.44239  Sterimol/B3: 3.08075
  Sterimol/B4: 7.54651  Sterimol/L: 16.2308 
 
 Surface and Volume Properties
  Accessible surface: 508.855  Positive charged surface: 262.616  Negative charged surface: 246.239  Volume: 265.125
  Hydrophobic surface: 279.305  Hydrophilic surface: 229.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.