MMsINC Database Search


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MMsINC code: MMs03080281

Type: Neutral
Formula: C₁₉H₁₂N₂O

SMILES:

O=Cc1c2c3c([nH]c2cc2c1[nH]c1c2cccc1)cccc3

InChI:

InChI=1/C19H12N2O/c22-10-14-18-12-6-2-4-8-16(12)20-17(18)9-13-11-5-1-3-7-15(11)21-19(13)14/h1-10,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4005 kcal/mol

Physical Properties
Molecular Weight: 284.318 g/mol	logS: -5.66415	SlogP: 4.7681	Reactive groups: 1

Topological Properties
Globularity: 3.72028e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09912	Sterimol/B3: 3.00574
Sterimol/B4: 6.45766	Sterimol/L: 16.1295

Surface and Volume Properties
Accessible surface: 493.184	Positive charged surface: 241.315	Negative charged surface: 230.156	Volume: 271.625
Hydrophobic surface: 405.914	Hydrophilic surface: 87.27

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: 0

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Ions/Tautomers related molecules: no related molecules available.