MMsINC Database Search


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MMsINC code: MMs00280270

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1cc(C)c(NC(=O)C(=O)N\N=C\c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H16ClN3O2/c1-11-3-5-13(6-4-11)10-19-21-17(23)16(22)20-15-8-7-14(18)9-12(15)2/h3-10H,1-2H3,(H,20,22)(H,21,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.112 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -5.13536	SlogP: 3.04564	Reactive groups: 0

Topological Properties
Globularity: 0.00737612	Sterimol/B1: 2.50847	Sterimol/B2: 2.7916	Sterimol/B3: 3.58221
Sterimol/B4: 5.12254	Sterimol/L: 20.8933

Surface and Volume Properties
Accessible surface: 609.923	Positive charged surface: 316.895	Negative charged surface: 293.027	Volume: 306.125
Hydrophobic surface: 486.195	Hydrophilic surface: 123.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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.