MMsINC Database Search


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MMsINC code: MMs02678928

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H15N3O/c23-19(10-14-11-20-18-8-4-2-6-16(14)18)22-15-9-13-5-1-3-7-17(13)21-12-15/h1-9,11-12,20H,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4722 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -4.29478	SlogP: 3.89727	Reactive groups: 0

Topological Properties
Globularity: 0.114926	Sterimol/B1: 2.50728	Sterimol/B2: 4.59051	Sterimol/B3: 4.6509
Sterimol/B4: 6.85562	Sterimol/L: 16.0171

Surface and Volume Properties
Accessible surface: 552.801	Positive charged surface: 335.246	Negative charged surface: 209.086	Volume: 293.125
Hydrophobic surface: 450.159	Hydrophilic surface: 102.642

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