MMsINC Database Search


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MMsINC code: MMs00011503

Type: Neutral
Formula: C₉H₁₁N

SMILES:

Nc1ccccc1C(C)=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0861 kcal/mol

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -2.2194	SlogP: 2.3019	Reactive groups: 0

Topological Properties
Globularity: 0.164229	Sterimol/B1: 2.17045	Sterimol/B2: 3.17993	Sterimol/B3: 4.55576
Sterimol/B4: 4.98983	Sterimol/L: 10.0625

Surface and Volume Properties
Accessible surface: 336.25	Positive charged surface: 207.341	Negative charged surface: 128.909	Volume: 150.375
Hydrophobic surface: 261.104	Hydrophilic surface: 75.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.