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IBS-ZINC05456628

 MMsINC code: MMs01949997
Type: Neutral
Formula: C17H19N5O3
SMILES:   O=C1N(c2c(cccc2)C(NCCCn2ccnc2)=C1[N+](=O)[O-])CC
InChI:   InChI=1/C17H19N5O3/c1-2-21-14-7-4-3-6-13(14)15(16(17(21)23)22(24)25)19-8-5-10-20-11-9-18-12-20/h3-4,6-7,9,11-12,19H,2,5,8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -3.5895  SlogP: 2.1412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326345  Sterimol/B1: 2.09005  Sterimol/B2: 4.0431  Sterimol/B3: 5.57003
  Sterimol/B4: 5.90453  Sterimol/L: 17.7037 
 
 Surface and Volume Properties
  Accessible surface: 584.19  Positive charged surface: 382.017  Negative charged surface: 202.173  Volume: 315.5
  Hydrophobic surface: 406.772  Hydrophilic surface: 177.418
 
 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: no related molecules available.