MMsINC Database Search


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MMsINC code: MMs02102595

Type: Neutral
Formula: C₁₄H₁₀N₂

SMILES:

n1c2c(ccc1-c1ccncc1)cccc2

InChI:

InChI=1/C14H10N2/c1-2-4-13-11(3-1)5-6-14(16-13)12-7-9-15-10-8-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5087 kcal/mol

Physical Properties
Molecular Weight: 206.248 g/mol	logS: -3.11046	SlogP: 3.2968	Reactive groups: 0

Topological Properties
Globularity: 4.91591e-07	Sterimol/B1: 2.09799	Sterimol/B2: 2.10207	Sterimol/B3: 4.05296
Sterimol/B4: 4.43299	Sterimol/L: 13.4692

Surface and Volume Properties
Accessible surface: 417.203	Positive charged surface: 244.06	Negative charged surface: 162.071	Volume: 206.625
Hydrophobic surface: 383.002	Hydrophilic surface: 34.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.