MMsINC Database Search


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MMsINC code: MMs00107488

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)c1ccccc1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.042 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -4.41908	SlogP: 3.8203	Reactive groups: 0

Topological Properties
Globularity: 0.0826955	Sterimol/B1: 2.73899	Sterimol/B2: 3.02969	Sterimol/B3: 4.08375
Sterimol/B4: 7.78343	Sterimol/L: 13.5508

Surface and Volume Properties
Accessible surface: 507.587	Positive charged surface: 311.939	Negative charged surface: 195.648	Volume: 285.625
Hydrophobic surface: 452.699	Hydrophilic surface: 54.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.