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ENAMINE-ZINC06025188

 MMsINC code: MMs01649965
Type: Neutral
Formula: C21H18N5O3+
SMILES:   O1c2cc(ccc2OC1)\C=C\C(=O)Nc1n(nc(c1)C)-c1[nH+]c2c([nH]1)cccc
2
InChI:   InChI=1/C21H17N5O3/c1-13-10-19(26(25-13)21-22-15-4-2-3-5-16(15)23-21)24-20(27)9-7-14-6-8-17-18(11-14)29-12-28-17/h2-11H,12H2,1H3,(H,22,23)(H,24,27)/p+1/b9-7+

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Potential Energy
Epot(MMFF94)=91.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.407 g/mol  logS: -5.5914  SlogP: 2.85672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156957  Sterimol/B1: 2.32743  Sterimol/B2: 2.83303  Sterimol/B3: 3.17597
  Sterimol/B4: 11.6884  Sterimol/L: 18.8657 
 
 Surface and Volume Properties
  Accessible surface: 670.924  Positive charged surface: 412.278  Negative charged surface: 258.646  Volume: 359.375
  Hydrophobic surface: 505.087  Hydrophilic surface: 165.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01649966
ENAMINE-ZINC06025188