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CHEMBRIDGE-ZINC00436023

 MMsINC code: MMs00614363
Type: Neutral
Formula: C20H17N3O
SMILES:   O=C1n2nc(C)c(c2NC2=C1CCC2)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H17N3O/c1-12-18(15-9-4-7-13-6-2-3-8-14(13)15)19-21-17-11-5-10-16(17)20(24)23(19)22-12/h2-4,6-9,21H,5,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -5.67186  SlogP: 4.51542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185481  Sterimol/B1: 2.51524  Sterimol/B2: 4.75074  Sterimol/B3: 5.2681
  Sterimol/B4: 7.54331  Sterimol/L: 13.89 
 
 Surface and Volume Properties
  Accessible surface: 550.21  Positive charged surface: 322.855  Negative charged surface: 220.045  Volume: 306.625
  Hydrophobic surface: 474.123  Hydrophilic surface: 76.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.