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ENAMINE-ZINC06649765

 MMsINC code: MMs01690882
Type: Neutral
Formula: C21H16N4O
SMILES:   o1cccc1-c1nn(cc1-c1nc2c(n1C)cccc2)-c1ccccc1
InChI:   InChI=1/C21H16N4O/c1-24-18-11-6-5-10-17(18)22-21(24)16-14-25(15-8-3-2-4-9-15)23-20(16)19-12-7-13-26-19/h2-14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.386 g/mol  logS: -6.50079  SlogP: 5.0452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482413  Sterimol/B1: 2.20965  Sterimol/B2: 2.45  Sterimol/B3: 4.84976
  Sterimol/B4: 9.42079  Sterimol/L: 16.951 
 
 Surface and Volume Properties
  Accessible surface: 604.236  Positive charged surface: 328.63  Negative charged surface: 275.606  Volume: 332.375
  Hydrophobic surface: 560.411  Hydrophilic surface: 43.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.