MMsINC Database Search


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MMsINC code: MMs02991367

Type: Neutral
Formula: C₉H₁₁N

SMILES:

N(=C\c1ccccc1)/CC

InChI:

InChI=1/C9H11N/c1-2-10-8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9193 kcal/mol

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.81297	SlogP: 2.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0411735	Sterimol/B1: 2.41485	Sterimol/B2: 3.55627	Sterimol/B3: 3.59755
Sterimol/B4: 4.17755	Sterimol/L: 12.2376

Surface and Volume Properties
Accessible surface: 355.428	Positive charged surface: 237.883	Negative charged surface: 117.545	Volume: 153.875
Hydrophobic surface: 313.705	Hydrophilic surface: 41.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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.