MMsINC Database Search


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MMsINC code: MMs00798671

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)C(C)C)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C16H14ClN3O2/c1-9(2)15(21)19-10-5-6-12(17)11(8-10)16-20-14-13(22-16)4-3-7-18-14/h3-9H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8274 kcal/mol

Physical Properties
Molecular Weight: 315.76 g/mol	logS: -6.49931	SlogP: 4.1377	Reactive groups: 0

Topological Properties
Globularity: 0.0147015	Sterimol/B1: 2.64088	Sterimol/B2: 3.12419	Sterimol/B3: 4.47098
Sterimol/B4: 6.38762	Sterimol/L: 16.5999

Surface and Volume Properties
Accessible surface: 548.585	Positive charged surface: 323.44	Negative charged surface: 225.145	Volume: 283.875
Hydrophobic surface: 419.64	Hydrophilic surface: 128.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.