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IBS-ZINC04306236

 MMsINC code: MMs01883723
Type: Neutral
Formula: C13H25N7O3
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])NCCCN(CC)CC
InChI:   InChI=1/C13H25N7O3/c1-3-19(4-2)8-5-6-16-13-17-11(14)10(20(22)23)12(18-13)15-7-9-21/h21H,3-9H2,1-2H3,(H4,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=22.9926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.389 g/mol  logS: -2.16757  SlogP: 0.515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396506  Sterimol/B1: 2.22656  Sterimol/B2: 4.58207  Sterimol/B3: 5.15655
  Sterimol/B4: 6.2937  Sterimol/L: 17.4049 
 
 Surface and Volume Properties
  Accessible surface: 631.469  Positive charged surface: 468.172  Negative charged surface: 163.297  Volume: 310.5
  Hydrophobic surface: 323.431  Hydrophilic surface: 308.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01883724
IBS-ZINC04306236