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PUBCHEM-ZINC05412011

 MMsINC code: MMs03260653
Type: Neutral
Formula: C17H22N4O5
SMILES:   O1C(CN(\N=C(\C=C\c2oc([N+](=O)[O-])cc2)/C)C1=O)CN1CCCCC1
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/b6-5+,18-13-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=118.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.386 g/mol  logS: -4.207  SlogP: 2.8836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424478  Sterimol/B1: 2.37162  Sterimol/B2: 3.3419  Sterimol/B3: 3.90583
  Sterimol/B4: 10.5649  Sterimol/L: 16.6353 
 
 Surface and Volume Properties
  Accessible surface: 646.66  Positive charged surface: 396.829  Negative charged surface: 249.832  Volume: 331.5
  Hydrophobic surface: 465.121  Hydrophilic surface: 181.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03260654
PUBCHEM-ZINC05412011