MMsINC Database Search


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MMsINC code: MMs00174647

Type: Tautomer
Formula: C₁₆H₁₇N₃

SMILES:

n1c2c(n(C)c1NCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H17N3/c1-12-7-9-13(10-8-12)11-17-16-18-14-5-3-4-6-15(14)19(16)2/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4245 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.33861	SlogP: 4.11942	Reactive groups: 0

Topological Properties
Globularity: 0.0463814	Sterimol/B1: 3.61667	Sterimol/B2: 3.61892	Sterimol/B3: 4.06314
Sterimol/B4: 4.72013	Sterimol/L: 16.901

Surface and Volume Properties
Accessible surface: 521.014	Positive charged surface: 336.762	Negative charged surface: 184.252	Volume: 263.125
Hydrophobic surface: 476.094	Hydrophilic surface: 44.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00174646
ASINEX-ZINC00809655