MMsINC Database Search


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MMsINC code: MMs00000306

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

[nH]1c2c(cc1-c1ccncc1)cccc2

InChI:

InChI=1/C13H10N2/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9378 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -2.81182	SlogP: 3.2299	Reactive groups: 0

Topological Properties
Globularity: 4.55033e-07	Sterimol/B1: 2.09702	Sterimol/B2: 2.10254	Sterimol/B3: 3.27704
Sterimol/B4: 4.63789	Sterimol/L: 13.0636

Surface and Volume Properties
Accessible surface: 408.568	Positive charged surface: 241.036	Negative charged surface: 161.688	Volume: 197.5
Hydrophobic surface: 369.466	Hydrophilic surface: 39.102

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.