MMsINC Database Search


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MMsINC code: MMs02409537

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

N(=Nc1ccccc1)c1cc(C)c(N)cc1

InChI:

InChI=1/C13H13N3/c1-10-9-12(7-8-13(10)14)16-15-11-5-3-2-4-6-11/h2-9H,14H2,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5952 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.15903	SlogP: 3.99262	Reactive groups: 0

Topological Properties
Globularity: 0.00373105	Sterimol/B1: 2.10209	Sterimol/B2: 2.3679	Sterimol/B3: 2.51192
Sterimol/B4: 5.93353	Sterimol/L: 14.7797

Surface and Volume Properties
Accessible surface: 453.047	Positive charged surface: 262.284	Negative charged surface: 190.763	Volume: 217
Hydrophobic surface: 401.635	Hydrophilic surface: 51.412

Pharmacophoric Properties
Hydrogen bond donors: 1	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.