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IBS-ZINC05101121

 MMsINC code: MMs01922915
Type: Neutral
Formula: C11H19N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NC)N1CCN(CC1)CC
InChI:   InChI=1/C11H19N7O2/c1-3-16-4-6-17(7-5-16)10-8(18(19)20)9(12)14-11(13-2)15-10/h3-7H2,1-2H3,(H3,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.32 g/mol  logS: -2.12092  SlogP: 0.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867153  Sterimol/B1: 2.78971  Sterimol/B2: 3.95098  Sterimol/B3: 4.52607
  Sterimol/B4: 6.3762  Sterimol/L: 14.5615 
 
 Surface and Volume Properties
  Accessible surface: 514.352  Positive charged surface: 405.167  Negative charged surface: 109.185  Volume: 257
  Hydrophobic surface: 297.829  Hydrophilic surface: 216.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01922916
IBS-ZINC05101121