MMsINC Database Search


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MMsINC code: MMs02893514

Type: Neutral
Formula: C₁₀H₈N₂

SMILES:

n1cccnc1-c1ccccc1

InChI:

InChI=1/C10H8N2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6465 kcal/mol

Physical Properties
Molecular Weight: 156.188 g/mol	logS: -2.9734	SlogP: 2.1436	Reactive groups: 0

Topological Properties
Globularity: 2.92251e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09904	Sterimol/B3: 3.62744
Sterimol/B4: 3.62749	Sterimol/L: 12.0582

Surface and Volume Properties
Accessible surface: 351.329	Positive charged surface: 222.177	Negative charged surface: 123.616	Volume: 161.375
Hydrophobic surface: 329.868	Hydrophilic surface: 21.461

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.