MMsINC Database Search


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MMsINC code: MMs00768609

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₃

SMILES:

Clc1c(cc(OCC(O\N=C(/N)\c2ccncc2)=O)cc1C)C

InChI:

InChI=1/C16H16ClN3O3/c1-10-7-13(8-11(2)15(10)17)22-9-14(21)23-20-16(18)12-3-5-19-6-4-12/h3-8H,9H2,1-2H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.19 kcal/mol

Physical Properties
Molecular Weight: 333.775 g/mol	logS: -3.80214	SlogP: 2.59434	Reactive groups: 0

Topological Properties
Globularity: 0.0048126	Sterimol/B1: 2.3716	Sterimol/B2: 2.51157	Sterimol/B3: 2.51205
Sterimol/B4: 6.89987	Sterimol/L: 19.409

Surface and Volume Properties
Accessible surface: 594.951	Positive charged surface: 367.695	Negative charged surface: 227.255	Volume: 303.125
Hydrophobic surface: 461.21	Hydrophilic surface: 133.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.