MMsINC Database Search


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MMsINC code: MMs02821548

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1ccn(C=C)c1-c1ccccc1

InChI:

InChI=1/C11H10N2/c1-2-13-9-8-12-11(13)10-6-4-3-5-7-10/h2-9H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4538 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.83175	SlogP: 2.6506	Reactive groups: 0

Topological Properties
Globularity: 0.0243405	Sterimol/B1: 2.21429	Sterimol/B2: 2.54128	Sterimol/B3: 2.81024
Sterimol/B4: 6.47088	Sterimol/L: 11.2567

Surface and Volume Properties
Accessible surface: 372.761	Positive charged surface: 211.255	Negative charged surface: 161.506	Volume: 180.875
Hydrophobic surface: 303.436	Hydrophilic surface: 69.325

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.