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PUBCHEM-ZINC05028962

 MMsINC code: MMs03190647
Type: Ionized
Formula: C14H24N7O3+
SMILES:   O1CCCC1CNc1nc(N2CC[NH+](CC2)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C14H23N7O3/c1-19-4-6-20(7-5-19)13-11(21(22)23)12(15)17-14(18-13)16-9-10-3-2-8-24-10/h10H,2-9H2,1H3,(H3,15,16,17,18)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=57.4213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.392 g/mol  logS: -2.46434  SlogP: -1.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426702  Sterimol/B1: 2.59817  Sterimol/B2: 2.67884  Sterimol/B3: 4.17489
  Sterimol/B4: 7.60359  Sterimol/L: 17.5727 
 
 Surface and Volume Properties
  Accessible surface: 594.654  Positive charged surface: 491.398  Negative charged surface: 103.256  Volume: 315
  Hydrophobic surface: 353.352  Hydrophilic surface: 241.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs03190646
PUBCHEM-ZINC05028962