MMsINC Database Search


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MMsINC code: MMs02444066

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1ccc(cc1)\C=C/c1ccccc1N

InChI:

InChI=1/C13H12N2/c14-13-4-2-1-3-12(13)6-5-11-7-9-15-10-8-11/h1-10H,14H2/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2892 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.40835	SlogP: 2.8342	Reactive groups: 0

Topological Properties
Globularity: 0.15443	Sterimol/B1: 2.10139	Sterimol/B2: 2.60523	Sterimol/B3: 4.69285
Sterimol/B4: 6.14517	Sterimol/L: 11.5231

Surface and Volume Properties
Accessible surface: 395.201	Positive charged surface: 266.613	Negative charged surface: 128.588	Volume: 202.75
Hydrophobic surface: 326.732	Hydrophilic surface: 68.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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.