MMsINC Database Search


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MMsINC code: MMs00000034

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

[nH]1c2c(cc1-c1ncccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.907 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -2.78062	SlogP: 3.2299	Reactive groups: 0

Topological Properties
Globularity: 1.62585e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09883	Sterimol/B3: 3.29976
Sterimol/B4: 4.61251	Sterimol/L: 13.7691

Surface and Volume Properties
Accessible surface: 409.679	Positive charged surface: 228.369	Negative charged surface: 175.467	Volume: 197.625
Hydrophobic surface: 372.246	Hydrophilic surface: 37.433

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.