MMsINC Database Search


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MMsINC code: MMs03668055

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

n1cc(ccc1)/C(=N\Nc1ccccc1C)/C

InChI:

InChI=1/C14H15N3/c1-11-6-3-4-8-14(11)17-16-12(2)13-7-5-9-15-10-13/h3-10,17H,1-2H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5496 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -2.2154	SlogP: 3.22612	Reactive groups: 0

Topological Properties
Globularity: 0.0370695	Sterimol/B1: 2.1919	Sterimol/B2: 2.36533	Sterimol/B3: 3.42294
Sterimol/B4: 7.3004	Sterimol/L: 13.7547

Surface and Volume Properties
Accessible surface: 459.598	Positive charged surface: 291.597	Negative charged surface: 168.001	Volume: 235.5
Hydrophobic surface: 432.316	Hydrophilic surface: 27.282

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.