MMsINC Database Search


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MMsINC code: MMs02839211

Type: Neutral
Formula: C₁₄H₈N₂

SMILES:

n1c2-c3c(-c4nccc(c24)cc1)cccc3

InChI:

InChI=1/C14H8N2/c1-2-4-11-10(3-1)13-12-9(5-7-15-13)6-8-16-14(11)12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8312 kcal/mol

Physical Properties
Molecular Weight: 204.232 g/mol	logS: -3.89134	SlogP: 3.2772	Reactive groups: 0

Topological Properties
Globularity: 2.81982e-06	Sterimol/B1: 2.10056	Sterimol/B2: 2.10261	Sterimol/B3: 4.13141
Sterimol/B4: 5.51321	Sterimol/L: 11.5855

Surface and Volume Properties
Accessible surface: 394.978	Positive charged surface: 236.022	Negative charged surface: 136.677	Volume: 196.125
Hydrophobic surface: 349.889	Hydrophilic surface: 45.089

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.