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IBS-ZINC05111911

 MMsINC code: MMs01923157
Type: Neutral
Formula: C15H25N7O3
SMILES:   O1C(CN(CC1C)c1nc(N2CCN(CC2)C)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C15H25N7O3/c1-10-8-21(9-11(2)25-10)15-17-13(16)12(22(23)24)14(18-15)20-6-4-19(3)5-7-20/h10-11H,4-9H2,1-3H3,(H2,16,17,18)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=154.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.411 g/mol  logS: -2.87056  SlogP: 0.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735347  Sterimol/B1: 3.44226  Sterimol/B2: 3.74876  Sterimol/B3: 5.35477
  Sterimol/B4: 6.01426  Sterimol/L: 16.2394 
 
 Surface and Volume Properties
  Accessible surface: 597.781  Positive charged surface: 462.343  Negative charged surface: 135.438  Volume: 325.125
  Hydrophobic surface: 373.794  Hydrophilic surface: 223.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01923158
IBS-ZINC05111911