MMsINC Database Search


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MMsINC code: MMs02329862

Type: Neutral
Formula: C₁₄H₁₀N₂

SMILES:

n1c2c(ccc1-c1cccnc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0913 kcal/mol

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

Topological Properties
Globularity: 4.64624e-07	Sterimol/B1: 2.0978	Sterimol/B2: 2.10193	Sterimol/B3: 3.93531
Sterimol/B4: 4.57436	Sterimol/L: 14.18

Surface and Volume Properties
Accessible surface: 415.871	Positive charged surface: 239.002	Negative charged surface: 165.798	Volume: 208.125
Hydrophobic surface: 382.053	Hydrophilic surface: 33.818

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.