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IBS-ZINC05148539

 MMsINC code: MMs01924402
Type: Neutral
Formula: C13H22N6O3
SMILES:   OCCNc1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C13H22N6O3/c1-8-5-9(2)7-18(6-8)12-10(19(21)22)11(14)16-13(17-12)15-3-4-20/h8-9,20H,3-7H2,1-2H3,(H3,14,15,16,17)/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.358 g/mol  logS: -2.70213  SlogP: 0.8535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178487  Sterimol/B1: 2.3365  Sterimol/B2: 4.04188  Sterimol/B3: 6.64677
  Sterimol/B4: 7.38686  Sterimol/L: 14.1308 
 
 Surface and Volume Properties
  Accessible surface: 568.563  Positive charged surface: 420.236  Negative charged surface: 148.328  Volume: 288.25
  Hydrophobic surface: 287.555  Hydrophilic surface: 281.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.