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PUBCHEM-ZINC06364183

 MMsINC code: MMs03688301
Type: Neutral
Formula: C19H20N4O2
SMILES:   OC(=O)c1ccc(cc1)-c1nc2cc(ccc2n1C)/C(=N/C(C)C)/N
InChI:   InChI=1/C19H20N4O2/c1-11(2)21-17(20)14-8-9-16-15(10-14)22-18(23(16)3)12-4-6-13(7-5-12)19(24)25/h4-11H,1-3H3,(H2,20,21)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -5.35496  SlogP: 3.4114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191844  Sterimol/B1: 2.37526  Sterimol/B2: 4.19655  Sterimol/B3: 4.69106
  Sterimol/B4: 4.82521  Sterimol/L: 20.3768 
 
 Surface and Volume Properties
  Accessible surface: 609.722  Positive charged surface: 389.889  Negative charged surface: 219.833  Volume: 326.875
  Hydrophobic surface: 403.825  Hydrophilic surface: 205.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03688302
PUBCHEM-ZINC06364183