MMsINC Database Search


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MMsINC code: MMs03247825

Type: Neutral
Formula: C₉H₁₂N₂

SMILES:

n1ccccc1\C=N\C(C)C

InChI:

InChI=1/C9H12N2/c1-8(2)11-7-9-5-3-4-6-10-9/h3-8H,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4978 kcal/mol

Physical Properties
Molecular Weight: 148.209 g/mol	logS: -1.03496	SlogP: 1.9089	Reactive groups: 0

Topological Properties
Globularity: 0.0900981	Sterimol/B1: 2.37469	Sterimol/B2: 3.80544	Sterimol/B3: 3.97069
Sterimol/B4: 4.87384	Sterimol/L: 12.0685

Surface and Volume Properties
Accessible surface: 380.723	Positive charged surface: 266.642	Negative charged surface: 114.081	Volume: 164.125
Hydrophobic surface: 299.894	Hydrophilic surface: 80.829

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.