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CHEMSTAR-ZINC02181761

 MMsINC code: MMs01080450
Type: Neutral
Formula: C14H12N4O5
SMILES:   Oc1cc(O)c([N+](=O)[O-])cc1\C=N\NC(=O)c1ccccc1N
InChI:   InChI=1/C14H12N4O5/c15-10-4-2-1-3-9(10)14(21)17-16-7-8-5-11(18(22)23)13(20)6-12(8)19/h1-7,19-20H,15H2,(H,17,21)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.273 g/mol  logS: -3.32536  SlogP: 1.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00271215  Sterimol/B1: 2.21273  Sterimol/B2: 2.26534  Sterimol/B3: 2.73046
  Sterimol/B4: 6.04686  Sterimol/L: 17.6725 
 
 Surface and Volume Properties
  Accessible surface: 531.845  Positive charged surface: 293.395  Negative charged surface: 238.449  Volume: 267.625
  Hydrophobic surface: 265.294  Hydrophilic surface: 266.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.