MMsINC Database Search


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MMsINC code: MMs03405493

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1ccccc1/C(=C/c1ncccc1)/C

InChI:

InChI=1/C13H12N2/c1-11(13-7-3-5-9-15-13)10-12-6-2-4-8-14-12/h2-10H,1H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7738 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -1.43867	SlogP: 3.0371	Reactive groups: 0

Topological Properties
Globularity: 0.0921695	Sterimol/B1: 2.35442	Sterimol/B2: 3.09731	Sterimol/B3: 3.32639
Sterimol/B4: 7.6038	Sterimol/L: 10.9599

Surface and Volume Properties
Accessible surface: 404.816	Positive charged surface: 258.417	Negative charged surface: 146.399	Volume: 208.375
Hydrophobic surface: 387.893	Hydrophilic surface: 16.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.