MMsINC Database Search


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MMsINC code: MMs00071058

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

[nH]1cc(c2c1cccc2)-c1ccncc1

InChI:

InChI=1/C13H10N2/c1-2-4-13-11(3-1)12(9-15-13)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)=42.0002 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -2.84302	SlogP: 3.2299	Reactive groups: 0

Topological Properties
Globularity: 0.0596132	Sterimol/B1: 2.38832	Sterimol/B2: 2.5177	Sterimol/B3: 3.33681
Sterimol/B4: 6.07326	Sterimol/L: 12.2417

Surface and Volume Properties
Accessible surface: 398.899	Positive charged surface: 249.815	Negative charged surface: 144.088	Volume: 197
Hydrophobic surface: 335.909	Hydrophilic surface: 62.99

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.