MMsINC Database Search


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MMsINC code: MMs01744116

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

[nH]1c2c(cc1CC)c1ncccc1cc2

InChI:

InChI=1/C13H12N2/c1-2-10-8-11-12(15-10)6-5-9-4-3-7-14-13(9)11/h3-8,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8081 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.77848	SlogP: 3.27847	Reactive groups: 0

Topological Properties
Globularity: 0.0329672	Sterimol/B1: 2.14337	Sterimol/B2: 3.51188	Sterimol/B3: 3.92533
Sterimol/B4: 5.40013	Sterimol/L: 13.43

Surface and Volume Properties
Accessible surface: 407.289	Positive charged surface: 268.498	Negative charged surface: 128.101	Volume: 202.375
Hydrophobic surface: 342.359	Hydrophilic surface: 64.93

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.