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IBS-ZINC04305992

 MMsINC code: MMs01883642
Type: Neutral
Formula: C12H21N7O3
SMILES:   OCCNc1nc(N2CCN(CC2)CC)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C12H21N7O3/c1-2-17-4-6-18(7-5-17)11-9(19(21)22)10(13)15-12(16-11)14-3-8-20/h20H,2-8H2,1H3,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=82.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.346 g/mol  logS: -1.91838  SlogP: -0.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752097  Sterimol/B1: 2.74009  Sterimol/B2: 3.35793  Sterimol/B3: 4.56223
  Sterimol/B4: 7.58739  Sterimol/L: 15.8629 
 
 Surface and Volume Properties
  Accessible surface: 560.025  Positive charged surface: 434.982  Negative charged surface: 125.044  Volume: 284
  Hydrophobic surface: 296.077  Hydrophilic surface: 263.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs01883643
IBS-ZINC04305992