MMsINC Database Search


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MMsINC code: MMs00833755

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1cnc2c(cccc2)c1Nc1ccccc1CC

InChI:

InChI=1/C16H15N3/c1-2-12-7-3-5-9-14(12)19-16-13-8-4-6-10-15(13)17-11-18-16/h3-11H,2H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3214 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.74169	SlogP: 3.93577	Reactive groups: 0

Topological Properties
Globularity: 0.0305157	Sterimol/B1: 2.17176	Sterimol/B2: 2.51795	Sterimol/B3: 3.33968
Sterimol/B4: 7.92473	Sterimol/L: 13.7251

Surface and Volume Properties
Accessible surface: 479.594	Positive charged surface: 288.442	Negative charged surface: 184.665	Volume: 252.25
Hydrophobic surface: 394.188	Hydrophilic surface: 85.406

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.