MMsINC Database Search


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MMsINC code: MMs01894090

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=NN1c2c(cccc2)C(Nc2ccccc2)CC1C

InChI:

InChI=1/C16H17N3O/c1-12-11-15(17-13-7-3-2-4-8-13)14-9-5-6-10-16(14)19(12)18-20/h2-10,12,15,17H,11H2,1H3/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7335 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.85687	SlogP: 4.2153	Reactive groups: 0

Topological Properties
Globularity: 0.149875	Sterimol/B1: 2.49432	Sterimol/B2: 2.58689	Sterimol/B3: 5.20952
Sterimol/B4: 7.45315	Sterimol/L: 13.9859

Surface and Volume Properties
Accessible surface: 480.691	Positive charged surface: 258.979	Negative charged surface: 221.712	Volume: 262.875
Hydrophobic surface: 446.872	Hydrophilic surface: 33.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.