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ASINEX-ZINC00827778

 MMsINC code: MMs00183856
Type: Neutral
Formula: C21H17N5O
SMILES:   O=C(NCn1nc(nc1-c1ccccc1)-c1ccccc1)c1cccnc1
InChI:   InChI=1/C21H17N5O/c27-21(18-12-7-13-22-14-18)23-15-26-20(17-10-5-2-6-11-17)24-19(25-26)16-8-3-1-4-9-16/h1-14H,15H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.401 g/mol  logS: -5.63654  SlogP: 3.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764084  Sterimol/B1: 3.17592  Sterimol/B2: 3.51191  Sterimol/B3: 4.47045
  Sterimol/B4: 9.15497  Sterimol/L: 17.4338 
 
 Surface and Volume Properties
  Accessible surface: 629.978  Positive charged surface: 369.825  Negative charged surface: 260.153  Volume: 342.5
  Hydrophobic surface: 542.182  Hydrophilic surface: 87.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.