MMsINC Database Search


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MMsINC code: MMs02139136

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccc(NC(=O)NCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C17H16ClN3O/c18-13-5-7-14(8-6-13)21-17(22)19-10-9-12-11-20-16-4-2-1-3-15(12)16/h1-8,11,20H,9-10H2,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.839 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -4.28175	SlogP: 4.18547	Reactive groups: 0

Topological Properties
Globularity: 0.0673212	Sterimol/B1: 2.51679	Sterimol/B2: 3.32582	Sterimol/B3: 4.47614
Sterimol/B4: 6.93673	Sterimol/L: 18.3425

Surface and Volume Properties
Accessible surface: 576.692	Positive charged surface: 311.033	Negative charged surface: 260.689	Volume: 295.5
Hydrophobic surface: 462.574	Hydrophilic surface: 114.118

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