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PUBCHEM-ZINC05412011

 MMsINC code: MMs03260654
Type: Ionized
Formula: C17H23N4O5+
SMILES:   O1C(CN(\N=C(\C=C\c2oc([N+](=O)[O-])cc2)/C)C1=O)C[NH+]1CCCCC1
InChI:   InChI=1/C17H22N4O5/c1-13(5-6-14-7-8-16(25-14)21(23)24)18-20-12-15(26-17(20)22)11-19-9-3-2-4-10-19/h5-8,15H,2-4,9-12H2,1H3/p+1/b6-5+,18-13-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.394 g/mol  logS: -4.18261  SlogP: 1.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550138  Sterimol/B1: 2.50012  Sterimol/B2: 3.47401  Sterimol/B3: 3.70244
  Sterimol/B4: 10.4714  Sterimol/L: 15.8832 
 
 Surface and Volume Properties
  Accessible surface: 638.623  Positive charged surface: 410.109  Negative charged surface: 228.514  Volume: 339
  Hydrophobic surface: 454.695  Hydrophilic surface: 183.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03260653
PUBCHEM-ZINC05412011