MMsINC Database Search


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MMsINC code: MMs03452631

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

Oc1ccc2c(cccc2)c1N=Nc1c2ncccc2ccc1

InChI:

InChI=1/C19H13N3O/c23-17-11-10-13-5-1-2-8-15(13)19(17)22-21-16-9-3-6-14-7-4-12-20-18(14)16/h1-12,23H/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.52 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.38215	SlogP: 5.509	Reactive groups: 0

Topological Properties
Globularity: 0.0012898	Sterimol/B1: 2.13183	Sterimol/B2: 2.15997	Sterimol/B3: 3.83232
Sterimol/B4: 6.50959	Sterimol/L: 15.9547

Surface and Volume Properties
Accessible surface: 537.189	Positive charged surface: 298.884	Negative charged surface: 221.698	Volume: 286.875
Hydrophobic surface: 493.3	Hydrophilic surface: 43.889

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.