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ENAMINE-ZINC03184591

 MMsINC code: MMs01298951
Type: Neutral
Formula: C19H15N6O3+
SMILES:   o1c(ccc1C1n2c3c([nH+]c2N=C(N1)N)cccc3)-c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C19H14N6O3/c20-18-22-17(24-14-4-2-1-3-13(14)21-19(24)23-18)16-10-9-15(28-16)11-5-7-12(8-6-11)25(26)27/h1-10,17H,(H3,20,21,22,23)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.368 g/mol  logS: -7.25446  SlogP: 2.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279902  Sterimol/B1: 2.49013  Sterimol/B2: 4.00665  Sterimol/B3: 5.94399
  Sterimol/B4: 9.6099  Sterimol/L: 14.8862 
 
 Surface and Volume Properties
  Accessible surface: 603.978  Positive charged surface: 333.355  Negative charged surface: 270.623  Volume: 331.75
  Hydrophobic surface: 363.234  Hydrophilic surface: 240.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules


MMs01298952
ENAMINE-ZINC03184591