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PUBCHEM-ZINC02171128

 MMsINC code: MMs02880140
Type: Ionized
Formula: C11H16N3O4+
SMILES:   O(CC[NH+](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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -2.32752  SlogP: 0.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060514  Sterimol/B1: 2.14844  Sterimol/B2: 4.20219  Sterimol/B3: 4.85547
  Sterimol/B4: 4.90333  Sterimol/L: 15.0253 
 
 Surface and Volume Properties
  Accessible surface: 497.272  Positive charged surface: 325.316  Negative charged surface: 171.956  Volume: 239.375
  Hydrophobic surface: 310.385  Hydrophilic surface: 186.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02880139
PUBCHEM-ZINC02171128