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OTAVA-ZINC00949528

 MMsINC code: MMs02557535
Type: Tautomer
Formula: C20H17N5O2
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)N\N=C/c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H17N5O2/c1-13(25-12-22-18-9-5-3-7-16(18)20(25)27)19(26)24-23-11-14-10-21-17-8-4-2-6-15(14)17/h2-13,21H,1H3,(H,24,26)/b23-11-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.389 g/mol  logS: -4.77856  SlogP: 2.8223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375782  Sterimol/B1: 2.14978  Sterimol/B2: 3.46408  Sterimol/B3: 4.57294
  Sterimol/B4: 5.37384  Sterimol/L: 19.9849 
 
 Surface and Volume Properties
  Accessible surface: 613.183  Positive charged surface: 342.721  Negative charged surface: 264.441  Volume: 335.625
  Hydrophobic surface: 423.924  Hydrophilic surface: 189.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02557534
OTAVA-ZINC00949528