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IBS-ZINC00535534

 MMsINC code: MMs01749313
Type: Neutral
Formula: C18H18N4O
SMILES:   O=C(N\N=C\c1ccc(cc1)C(C)C)c1cc2[nH]cnc2cc1
InChI:   InChI=1/C18H18N4O/c1-12(2)14-5-3-13(4-6-14)10-21-22-18(23)15-7-8-16-17(9-15)20-11-19-16/h3-12H,1-2H3,(H,19,20)(H,22,23)/b21-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.369 g/mol  logS: -5.46221  SlogP: 3.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157988  Sterimol/B1: 2.37386  Sterimol/B2: 2.99434  Sterimol/B3: 4.87408
  Sterimol/B4: 5.28991  Sterimol/L: 20.1222 
 
 Surface and Volume Properties
  Accessible surface: 580.685  Positive charged surface: 371.282  Negative charged surface: 209.403  Volume: 304.25
  Hydrophobic surface: 413.043  Hydrophilic surface: 167.642
 
 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


MMs01749314
IBS-ZINC00535534