MMsINC Database Search


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MMsINC code: MMs00079804

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1c(cc(nc1Nc1c2c(ccc1)cccc2)C)C

InChI:

InChI=1/C16H15N3/c1-11-10-12(2)18-16(17-11)19-15-9-5-7-13-6-3-4-8-14(13)15/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)=59.1051 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -5.01446	SlogP: 3.99024	Reactive groups: 0

Topological Properties
Globularity: 0.0293875	Sterimol/B1: 2.27083	Sterimol/B2: 2.5708	Sterimol/B3: 3.54402
Sterimol/B4: 7.14313	Sterimol/L: 14.406

Surface and Volume Properties
Accessible surface: 484.99	Positive charged surface: 284.803	Negative charged surface: 189.333	Volume: 254.5
Hydrophobic surface: 447.515	Hydrophilic surface: 37.475

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.