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NCID-ZINC05648956

 MMsINC code: MMs02483225
Type: Neutral
Formula: C18H18N7O4+
SMILES:   O=[N+]([O-])c1cc2n(ncc2cc1)C[N+](Cn1ncc2c1cc([N+](=O)[O-])cc
2)(C)C
InChI:   InChI=1/C18H18N7O4/c1-25(2,11-21-17-7-15(23(26)27)5-3-13(17)9-19-21)12-22-18-8-16(24(28)29)6-4-14(18)10-20-22/h3-10H,11-12H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=158.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.387 g/mol  logS: -4.29165  SlogP: 3.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737045  Sterimol/B1: 3.07986  Sterimol/B2: 3.81116  Sterimol/B3: 4.29297
  Sterimol/B4: 6.31048  Sterimol/L: 16.7731 
 
 Surface and Volume Properties
  Accessible surface: 601.241  Positive charged surface: 323.994  Negative charged surface: 267.373  Volume: 345.25
  Hydrophobic surface: 375.312  Hydrophilic surface: 225.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.