MMsINC Database Search


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MMsINC code: MMs02678440

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

ClC=1C=Cc2n(C=1)c(NC(C)C)c(n2)-c1ccccc1O

InChI:

InChI=1/C16H16ClN3O/c1-10(2)18-16-15(12-5-3-4-6-13(12)21)19-14-8-7-11(17)9-20(14)16/h3-10,18,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.96 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -4.24192	SlogP: 4.2489	Reactive groups: 0

Topological Properties
Globularity: 0.0463822	Sterimol/B1: 2.16675	Sterimol/B2: 3.52051	Sterimol/B3: 4.37737
Sterimol/B4: 7.64215	Sterimol/L: 14.6769

Surface and Volume Properties
Accessible surface: 512.32	Positive charged surface: 275.47	Negative charged surface: 236.85	Volume: 278.5
Hydrophobic surface: 422.779	Hydrophilic surface: 89.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.