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CHEMSTAR-ZINC03208964

 MMsINC code: MMs01085457
Type: Neutral
Formula: C17H16N4O2
SMILES:   O(C(C)C)c1ccccc1-c1c(C#N)c(nc(OC)c1C#N)N
InChI:   InChI=1/C17H16N4O2/c1-10(2)23-14-7-5-4-6-11(14)15-12(8-18)16(20)21-17(22-3)13(15)9-19/h4-7,10H,1-3H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -4.35356  SlogP: 2.86997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283256  Sterimol/B1: 2.12357  Sterimol/B2: 4.88009  Sterimol/B3: 5.79282
  Sterimol/B4: 8.84624  Sterimol/L: 12.8468 
 
 Surface and Volume Properties
  Accessible surface: 556.711  Positive charged surface: 362.867  Negative charged surface: 192.997  Volume: 301.625
  Hydrophobic surface: 319.828  Hydrophilic surface: 236.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.