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ENAMINE-ZINC06584615

 MMsINC code: MMs01677751
Type: Tautomer
Formula: C18H19N5
SMILES:   [nH]1c2c(nc1C\C(=N/N=C/N(C)C)\c1ccccc1)cccc2
InChI:   InChI=1/C18H19N5/c1-23(2)13-19-22-17(14-8-4-3-5-9-14)12-18-20-15-10-6-7-11-16(15)21-18/h3-11,13H,12H2,1-2H3,(H,20,21)/b19-13+,22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -4.035  SlogP: 3.09957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118515  Sterimol/B1: 2.99069  Sterimol/B2: 3.45251  Sterimol/B3: 4.85552
  Sterimol/B4: 8.45077  Sterimol/L: 15.3423 
 
 Surface and Volume Properties
  Accessible surface: 598.431  Positive charged surface: 417.99  Negative charged surface: 180.441  Volume: 313.125
  Hydrophobic surface: 531.147  Hydrophilic surface: 67.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01677750
ENAMINE-ZINC06584615