MMsINC Database Search


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MMsINC code: MMs01245538

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C/1N(NC(=C)\C\1=C/c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C19H15N3O/c1-13-17(11-14-12-20-18-10-6-5-9-16(14)18)19(23)22(21-13)15-7-3-2-4-8-15/h2-12,20-21H,1H2/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.711 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -4.4621	SlogP: 3.6164	Reactive groups: 1

Topological Properties
Globularity: 0.0361282	Sterimol/B1: 2.21726	Sterimol/B2: 3.06485	Sterimol/B3: 3.56219
Sterimol/B4: 8.92945	Sterimol/L: 16.3455

Surface and Volume Properties
Accessible surface: 541.088	Positive charged surface: 288.868	Negative charged surface: 246.656	Volume: 292.625
Hydrophobic surface: 429.282	Hydrophilic surface: 111.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.