MMsINC Database Search


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MMsINC code: MMs02322471

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N(C\C=C\C)c1ccccc1

InChI:

InChI=1/C10H13N/c1-2-3-9-11-10-7-5-4-6-8-10/h2-8,11H,9H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0674 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -2.00797	SlogP: 2.6746	Reactive groups: 0

Topological Properties
Globularity: 0.0293553	Sterimol/B1: 2.34766	Sterimol/B2: 2.9858	Sterimol/B3: 3.66616
Sterimol/B4: 3.96709	Sterimol/L: 13.4105

Surface and Volume Properties
Accessible surface: 385.26	Positive charged surface: 243.651	Negative charged surface: 141.609	Volume: 170.75
Hydrophobic surface: 335.683	Hydrophilic surface: 49.577

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.