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IBS-ZINC05149834

 MMsINC code: MMs01924553
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CN(CC1C)c1nc(N2CCCC2)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C14H22N6O3/c1-9-7-19(8-10(2)23-9)14-16-12(15)11(20(21)22)13(17-14)18-5-3-4-6-18/h9-10H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -3.37621  SlogP: 1.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639881  Sterimol/B1: 3.53178  Sterimol/B2: 3.55395  Sterimol/B3: 4.61276
  Sterimol/B4: 6.46169  Sterimol/L: 14.5731 
 
 Surface and Volume Properties
  Accessible surface: 558.154  Positive charged surface: 402.537  Negative charged surface: 155.617  Volume: 294.375
  Hydrophobic surface: 328.885  Hydrophilic surface: 229.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.