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PUBCHEM-ZINC02171128

 MMsINC code: MMs02880139
Type: Neutral
Formula: C11H15N3O4
SMILES:   O(CCN(C)C)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H15N3O4/c1-13(2)6-7-18-11(15)12-9-4-3-5-10(8-9)14(16)17/h3-5,8H,6-7H2,1-2H3,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -2.35191  SlogP: 1.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399844  Sterimol/B1: 2.51714  Sterimol/B2: 3.2995  Sterimol/B3: 4.45355
  Sterimol/B4: 5.47291  Sterimol/L: 16.2115 
 
 Surface and Volume Properties
  Accessible surface: 492.093  Positive charged surface: 328.949  Negative charged surface: 163.145  Volume: 232
  Hydrophobic surface: 349.679  Hydrophilic surface: 142.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02880140
PUBCHEM-ZINC02171128