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NCID-ZINC03954602

 MMsINC code: MMs02382379
Type: Neutral
Formula: C19H15N5O
SMILES:   Oc1ccc2c([nH]c3c2cccc3)c1N=Nc1ccc(cc1)C(N)=N
InChI:   InChI=1/C19H15N5O/c20-19(21)11-5-7-12(8-6-11)23-24-18-16(25)10-9-14-13-3-1-2-4-15(13)22-17(14)18/h1-10,22,25H,(H3,20,21)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.363 g/mol  logS: -5.50519  SlogP: 4.72617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000860783  Sterimol/B1: 2.14982  Sterimol/B2: 2.16739  Sterimol/B3: 4.01312
  Sterimol/B4: 6.68738  Sterimol/L: 18.3641 
 
 Surface and Volume Properties
  Accessible surface: 573.642  Positive charged surface: 309.993  Negative charged surface: 252.792  Volume: 306.875
  Hydrophobic surface: 411.027  Hydrophilic surface: 162.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02382380
NCID-ZINC03954602