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NCID-ZINC04692626

 MMsINC code: MMs02394113
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)=111.769 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: 0.0259089  Sterimol/B1: 2.20936  Sterimol/B2: 3.4679  Sterimol/B3: 4.21573
  Sterimol/B4: 6.81953  Sterimol/L: 21.5322 
 
 Surface and Volume Properties
  Accessible surface: 644.928  Positive charged surface: 387.095  Negative charged surface: 257.833  Volume: 333
  Hydrophobic surface: 460.765  Hydrophilic surface: 184.163
 
 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


MMs02394114
NCID-ZINC04692626