MMsINC Database Search


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MMsINC code: MMs00122328

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)c1ccccc1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.049 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -4.73034	SlogP: 3.8203	Reactive groups: 0

Topological Properties
Globularity: 0.0667624	Sterimol/B1: 2.72793	Sterimol/B2: 2.98641	Sterimol/B3: 4.08777
Sterimol/B4: 7.87368	Sterimol/L: 13.3218

Surface and Volume Properties
Accessible surface: 511.9	Positive charged surface: 297.363	Negative charged surface: 214.537	Volume: 286.375
Hydrophobic surface: 460.126	Hydrophilic surface: 51.774

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.