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IBS-ZINC05142069

 MMsINC code: MMs01924173
Type: Neutral
Formula: C14H18N6O4
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])NCc1occc1
InChI:   InChI=1/C14H18N6O4/c15-12-11(20(21)22)13(16-7-9-3-1-5-23-9)19-14(18-12)17-8-10-4-2-6-24-10/h2,4,6,9H,1,3,5,7-8H2,(H4,15,16,17,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.7011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.336 g/mol  logS: -3.83052  SlogP: 2.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407751  Sterimol/B1: 2.24377  Sterimol/B2: 3.00532  Sterimol/B3: 3.67009
  Sterimol/B4: 9.08146  Sterimol/L: 16.1258 
 
 Surface and Volume Properties
  Accessible surface: 606.431  Positive charged surface: 388.424  Negative charged surface: 218.007  Volume: 296.375
  Hydrophobic surface: 374.363  Hydrophilic surface: 232.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.