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ENAMINE-ZINC03260015

 MMsINC code: MMs01336145
Type: Neutral
Formula: C20H17N4O3+
SMILES:   OC1N(CC(=O)C(C#N)c2[nH+]c3c(n2C)cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C20H16N4O3/c1-23-16-9-5-4-8-15(16)22-18(23)14(10-21)17(25)11-24-19(26)12-6-2-3-7-13(12)20(24)27/h2-9,14,19,26H,11H2,1H3/p+1/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.381 g/mol  logS: -3.7594  SlogP: 1.77028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632084  Sterimol/B1: 2.34015  Sterimol/B2: 4.09473  Sterimol/B3: 4.22269
  Sterimol/B4: 7.52205  Sterimol/L: 17.6731 
 
 Surface and Volume Properties
  Accessible surface: 601.839  Positive charged surface: 361.402  Negative charged surface: 240.437  Volume: 336.375
  Hydrophobic surface: 400.799  Hydrophilic surface: 201.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01336146
ENAMINE-ZINC03260015