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KEYORGANICS-ZINC00169743

 MMsINC code: MMs02093256
Type: Neutral
Formula: C13H13N3O4
SMILES:   O(C(=O)c1c(c[nH]c1N)-c1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C13H13N3O4/c1-2-20-13(17)11-10(7-15-12(11)14)8-4-3-5-9(6-8)16(18)19/h3-7,15H,2,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -3.78579  SlogP: 2.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169544  Sterimol/B1: 2.43246  Sterimol/B2: 3.06757  Sterimol/B3: 5.24075
  Sterimol/B4: 8.64848  Sterimol/L: 12.4359 
 
 Surface and Volume Properties
  Accessible surface: 501.785  Positive charged surface: 263.011  Negative charged surface: 238.775  Volume: 246.25
  Hydrophobic surface: 264.104  Hydrophilic surface: 237.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.