MMsINC Database Search


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MMsINC code: MMs03521989

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1cncc(-c2ccccc2)c1C

InChI:

InChI=1/C11H10N2/c1-9-11(7-12-8-13-9)10-5-3-2-4-6-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.147 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -3.02751	SlogP: 2.45202	Reactive groups: 0

Topological Properties
Globularity: 0.0881841	Sterimol/B1: 2.12714	Sterimol/B2: 2.19718	Sterimol/B3: 3.48897
Sterimol/B4: 5.91123	Sterimol/L: 12.025

Surface and Volume Properties
Accessible surface: 366.245	Positive charged surface: 235.439	Negative charged surface: 126.779	Volume: 178.125
Hydrophobic surface: 304.749	Hydrophilic surface: 61.496

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.