MMsINC Database Search


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MMsINC code: MMs02633159

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1cnc2c(cccc2)c1Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8524 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.70039	SlogP: 3.99024	Reactive groups: 0

Topological Properties
Globularity: 0.029296	Sterimol/B1: 2.15106	Sterimol/B2: 2.5627	Sterimol/B3: 3.39349
Sterimol/B4: 7.33838	Sterimol/L: 14.2316

Surface and Volume Properties
Accessible surface: 485.324	Positive charged surface: 294.841	Negative charged surface: 184.922	Volume: 253.5
Hydrophobic surface: 421.539	Hydrophilic surface: 63.785

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.