MMsINC Database Search


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MMsINC code: MMs02259028

Type: Neutral
Formula: C₉H₁₀N₂

SMILES:

N(CC#N)c1ccccc1C

InChI:

InChI=1/C9H10N2/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5,11H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1032 kcal/mol

Physical Properties
Molecular Weight: 146.193 g/mol	logS: -1.71918	SlogP: 1.9305	Reactive groups: 0

Topological Properties
Globularity: 0.0307006	Sterimol/B1: 2.02934	Sterimol/B2: 2.38061	Sterimol/B3: 2.51215
Sterimol/B4: 6.71674	Sterimol/L: 11.811

Surface and Volume Properties
Accessible surface: 354.41	Positive charged surface: 207.423	Negative charged surface: 146.987	Volume: 157.75
Hydrophobic surface: 255.459	Hydrophilic surface: 98.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.