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PUBCHEM-ZINC04564869

 MMsINC code: MMs03134739
Type: Neutral
Formula: C14H20N6O4
SMILES:   o1nc2c(n1)c(N1CCN(CC1)CC)cc(NCCO)c2[N+](=O)[O-]
InChI:   InChI=1/C14H20N6O4/c1-2-18-4-6-19(7-5-18)11-9-10(15-3-8-21)14(20(22)23)13-12(11)16-24-17-13/h9,15,21H,2-8H2,1H3

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Potential Energy
Epot(MMFF94)=196.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.352 g/mol  logS: -2.52503  SlogP: 0.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810892  Sterimol/B1: 2.76488  Sterimol/B2: 3.96597  Sterimol/B3: 4.54381
  Sterimol/B4: 7.97317  Sterimol/L: 14.9892 
 
 Surface and Volume Properties
  Accessible surface: 568.569  Positive charged surface: 390.348  Negative charged surface: 178.22  Volume: 293.75
  Hydrophobic surface: 302.392  Hydrophilic surface: 266.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03134740
PUBCHEM-ZINC04564869