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PUBCHEM-ZINC03738841

 MMsINC code: MMs03065521
Type: Neutral
Formula: C19H16N4
SMILES:   [nH]1c2c(CCNC2c2nc3c(nc2)cccc3)c2c1cccc2
InChI:   InChI=1/C19H16N4/c1-2-6-14-12(5-1)13-9-10-20-19(18(13)23-14)17-11-21-15-7-3-4-8-16(15)22-17/h1-8,11,19-20,23H,9-10H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -2.97209  SlogP: 3.44167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566774  Sterimol/B1: 2.46045  Sterimol/B2: 3.49601  Sterimol/B3: 4.07062
  Sterimol/B4: 7.86761  Sterimol/L: 15.0283 
 
 Surface and Volume Properties
  Accessible surface: 536.097  Positive charged surface: 342.484  Negative charged surface: 187.769  Volume: 291.25
  Hydrophobic surface: 473.64  Hydrophilic surface: 62.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065522
PUBCHEM-ZINC03738841