MMsINC Database Search


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MMsINC code: MMs02824617

Type: Neutral
Formula: C₁₉H₁₂N₂

SMILES:

[nH]1c2c(c3c1c1ncccc1cc3)ccc1c2cccc1

InChI:

InChI=1/C19H12N2/c1-2-6-14-12(4-1)7-9-15-16-10-8-13-5-3-11-20-17(13)19(16)21-18(14)15/h1-11,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3551 kcal/mol

Physical Properties
Molecular Weight: 268.319 g/mol	logS: -5.98788	SlogP: 5.0225	Reactive groups: 0

Topological Properties
Globularity: 1.39037e-07	Sterimol/B1: 2.09806	Sterimol/B2: 2.09976	Sterimol/B3: 3.71917
Sterimol/B4: 5.68191	Sterimol/L: 15.4681

Surface and Volume Properties
Accessible surface: 488.11	Positive charged surface: 252.608	Negative charged surface: 207.389	Volume: 264.5
Hydrophobic surface: 456.09	Hydrophilic surface: 32.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.