MMsINC Database Search


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MMsINC code: MMs02678927

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C(Nc1c2ncccc2ccc1)Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8984 kcal/mol

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

Topological Properties
Globularity: 0.0594278	Sterimol/B1: 2.26236	Sterimol/B2: 3.281	Sterimol/B3: 4.90824
Sterimol/B4: 5.78349	Sterimol/L: 16.6414

Surface and Volume Properties
Accessible surface: 549.47	Positive charged surface: 332.116	Negative charged surface: 208.366	Volume: 293.5
Hydrophobic surface: 454.139	Hydrophilic surface: 95.331

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.