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ENAMINE-ZINC04906220

 MMsINC code: MMs01563713
Type: Neutral
Formula: C23H17N5O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/NCc1[nH]c2c(n1)cccc2)c1ncccc1
InChI:   InChI=1/C23H17N5O2/c29-22-16-8-2-1-7-15(16)17(23(30)28(22)21-11-5-6-12-25-21)13-24-14-20-26-18-9-3-4-10-19(18)27-20/h1-13,24H,14H2,(H,26,27)/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.422 g/mol  logS: -4.88023  SlogP: 3.542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623423  Sterimol/B1: 2.54004  Sterimol/B2: 3.87242  Sterimol/B3: 4.00857
  Sterimol/B4: 11.1617  Sterimol/L: 17.5314 
 
 Surface and Volume Properties
  Accessible surface: 671.415  Positive charged surface: 385.151  Negative charged surface: 286.264  Volume: 365.5
  Hydrophobic surface: 549.85  Hydrophilic surface: 121.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01563714
ENAMINE-ZINC04906220