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IBS-ZINC05176079

 MMsINC code: MMs01927386
Type: Neutral
Formula: C14H25N7O3
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])NCCCN(C)C
InChI:   InChI=1/C14H25N7O3/c1-20(2)7-4-6-16-14-18-12(15)11(21(22)23)13(19-14)17-9-10-5-3-8-24-10/h10H,3-9H2,1-2H3,(H4,15,16,17,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=34.0328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.4 g/mol  logS: -2.41071  SlogP: 0.9215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284901  Sterimol/B1: 2.77125  Sterimol/B2: 3.84873  Sterimol/B3: 4.09436
  Sterimol/B4: 7.23983  Sterimol/L: 18.6709 
 
 Surface and Volume Properties
  Accessible surface: 641.002  Positive charged surface: 512.268  Negative charged surface: 128.735  Volume: 319.625
  Hydrophobic surface: 421.526  Hydrophilic surface: 219.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01927387
IBS-ZINC05176079