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PUBCHEM-ZINC05513665

 MMsINC code: MMs03293474
Type: Neutral
Formula: C10H10N4O4
SMILES:   O=C1NCCN1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10N4O4/c15-9-11-5-6-13(9)10(16)12-7-1-3-8(4-2-7)14(17)18/h1-4H,5-6H2,(H,11,15)(H,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.214 g/mol  logS: -2.4898  SlogP: 1.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164542  Sterimol/B1: 2.26823  Sterimol/B2: 2.4629  Sterimol/B3: 2.69688
  Sterimol/B4: 5.57654  Sterimol/L: 14.5448 
 
 Surface and Volume Properties
  Accessible surface: 432.527  Positive charged surface: 242.066  Negative charged surface: 190.461  Volume: 205.75
  Hydrophobic surface: 236.726  Hydrophilic surface: 195.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.