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IBS-ZINC05163811

 MMsINC code: MMs01926381
Type: Neutral
Formula: C11H18N6O3
SMILES:   O1C(CN(CC1C)c1nc(nc(N)c1[N+](=O)[O-])NC)C
InChI:   InChI=1/C11H18N6O3/c1-6-4-16(5-7(2)20-6)10-8(17(18)19)9(12)14-11(13-3)15-10/h6-7H,4-5H2,1-3H3,(H3,12,13,14,15)/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.304 g/mol  logS: -2.69288  SlogP: 0.6223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235273  Sterimol/B1: 2.40117  Sterimol/B2: 4.14183  Sterimol/B3: 5.92949
  Sterimol/B4: 7.22073  Sterimol/L: 12.5762 
 
 Surface and Volume Properties
  Accessible surface: 514.534  Positive charged surface: 380.92  Negative charged surface: 133.614  Volume: 253.5
  Hydrophobic surface: 272.67  Hydrophilic surface: 241.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.