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IBS-ZINC00541493

 MMsINC code: MMs01751021
Type: Neutral
Formula: C18H15N5O3
SMILES:   O(C)c1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H15N5O3/c1-26-15-8-4-12(5-9-15)16-10-17(22-18(21-16)19-11-20-22)13-2-6-14(7-3-13)23(24)25/h2-11,17H,1H3,(H,19,20,21)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=114.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.35 g/mol  logS: -5.37221  SlogP: 3.3464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975021  Sterimol/B1: 3.72438  Sterimol/B2: 3.73119  Sterimol/B3: 4.43144
  Sterimol/B4: 8.16228  Sterimol/L: 16.4987 
 
 Surface and Volume Properties
  Accessible surface: 583.167  Positive charged surface: 329.662  Negative charged surface: 253.506  Volume: 312.625
  Hydrophobic surface: 384.583  Hydrophilic surface: 198.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.