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IBS-ZINC05215891

 MMsINC code: MMs01931991
Type: Neutral
Formula: C13H20N6O4
SMILES:   O1CCCC1CNc1nc(N2CCOCC2)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C13H20N6O4/c14-11-10(19(20)21)12(18-3-6-22-7-4-18)17-13(16-11)15-8-9-2-1-5-23-9/h9H,1-8H2,(H3,14,15,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=88.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.341 g/mol  logS: -2.73348  SlogP: 0.3945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068932  Sterimol/B1: 3.11966  Sterimol/B2: 3.94954  Sterimol/B3: 4.05807
  Sterimol/B4: 6.17703  Sterimol/L: 15.6786 
 
 Surface and Volume Properties
  Accessible surface: 572.175  Positive charged surface: 443.805  Negative charged surface: 128.37  Volume: 285.375
  Hydrophobic surface: 360.718  Hydrophilic surface: 211.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.