MMsINC Database Search


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MMsINC code: MMs03214308

Type: Neutral
Formula: C₉H₁₁N

SMILES:

NC(C=C)c1ccccc1

InChI:

InChI=1/C9H11N/c1-2-9(10)8-6-4-3-5-7-8/h2-7,9H,1,10H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8155 kcal/mol

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.54603	SlogP: 1.9679	Reactive groups: 0

Topological Properties
Globularity: 0.173081	Sterimol/B1: 2.39318	Sterimol/B2: 2.89604	Sterimol/B3: 4.1457
Sterimol/B4: 4.38053	Sterimol/L: 10.5529

Surface and Volume Properties
Accessible surface: 339.496	Positive charged surface: 197.984	Negative charged surface: 141.513	Volume: 150.875
Hydrophobic surface: 239.446	Hydrophilic surface: 100.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.