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NCID-ZINC05519276

 MMsINC code: MMs02469998
Type: Neutral
Formula: C24H19N5O2
SMILES:   Oc1c(cc2c(cccc2)c1N=Nc1ccc(cc1)C(N)=N)C(=O)Nc1ccccc1
InChI:   InChI=1/C24H19N5O2/c25-23(26)15-10-12-18(13-11-15)28-29-21-19-9-5-4-6-16(19)14-20(22(21)30)24(31)27-17-7-2-1-3-8-17/h1-14,30H,(H3,25,26)(H,27,31)/b29-28+

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Potential Energy
Epot(MMFF94)=141.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.449 g/mol  logS: -7.21648  SlogP: 5.49717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00649672  Sterimol/B1: 2.70154  Sterimol/B2: 2.8358  Sterimol/B3: 3.87718
  Sterimol/B4: 9.66811  Sterimol/L: 20.5312 
 
 Surface and Volume Properties
  Accessible surface: 689.16  Positive charged surface: 373.269  Negative charged surface: 304.82  Volume: 383.5
  Hydrophobic surface: 522.26  Hydrophilic surface: 166.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02469999
NCID-ZINC05519276