MMsINC Database Search


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MMsINC code: MMs00113952

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2c(n(C)c1CNCc1ccccc1)cccc2

InChI:

InChI=1/C16H17N3/c1-19-15-10-6-5-9-14(15)18-16(19)12-17-11-13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5363 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.03881	SlogP: 3.7551	Reactive groups: 0

Topological Properties
Globularity: 0.0997331	Sterimol/B1: 2.08349	Sterimol/B2: 3.71348	Sterimol/B3: 3.97442
Sterimol/B4: 6.7659	Sterimol/L: 15.3996

Surface and Volume Properties
Accessible surface: 518.44	Positive charged surface: 330.62	Negative charged surface: 187.82	Volume: 262.25
Hydrophobic surface: 469.712	Hydrophilic surface: 48.728

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

MMs00113953
ASINEX-ZINC00301579