MMsINC Database Search


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MMsINC code: MMs01839260

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)Nc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5164 kcal/mol

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

Topological Properties
Globularity: 0.0648402	Sterimol/B1: 2.93891	Sterimol/B2: 4.6408	Sterimol/B3: 4.91336
Sterimol/B4: 5.71871	Sterimol/L: 17.2966

Surface and Volume Properties
Accessible surface: 572.817	Positive charged surface: 313.075	Negative charged surface: 254.614	Volume: 294.75
Hydrophobic surface: 459.746	Hydrophilic surface: 113.071

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.