MMsINC Database Search


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MMsINC code: MMs02395647

Type: Neutral
Formula: C₁₉H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C19H14N2/c1-3-7-18-16(5-1)14(11-12-20-18)9-10-15-13-21-19-8-4-2-6-17(15)19/h1-13,21H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6227 kcal/mol

Physical Properties
Molecular Weight: 270.335 g/mol	logS: -4.82405	SlogP: 4.8865	Reactive groups: 0

Topological Properties
Globularity: 0.0635578	Sterimol/B1: 3.29588	Sterimol/B2: 3.49625	Sterimol/B3: 3.73939
Sterimol/B4: 4.62866	Sterimol/L: 15.5239

Surface and Volume Properties
Accessible surface: 495.467	Positive charged surface: 278.866	Negative charged surface: 209.433	Volume: 272.75
Hydrophobic surface: 437.615	Hydrophilic surface: 57.852

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.