MMsINC Database Search


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MMsINC code: MMs01746494

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

[nH]1c2c(c3c1cccc3)ccnc2CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.442 kcal/mol

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

Topological Properties
Globularity: 0.0405712	Sterimol/B1: 2.04965	Sterimol/B2: 3.04179	Sterimol/B3: 3.40877
Sterimol/B4: 6.36362	Sterimol/L: 12.148

Surface and Volume Properties
Accessible surface: 404.313	Positive charged surface: 248.028	Negative charged surface: 145.07	Volume: 201.5
Hydrophobic surface: 357.5	Hydrophilic surface: 46.813

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.