MMsINC Database Search


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MMsINC code: MMs02680541

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1cc(NC(=O)Cn2c3cc(C)c(cc3nc2)C)ccc1

InChI:

InChI=1/C17H16ClN3O/c1-11-6-15-16(7-12(11)2)21(10-19-15)9-17(22)20-14-5-3-4-13(18)8-14/h3-8,10H,9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5702 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -5.37715	SlogP: 4.21164	Reactive groups: 0

Topological Properties
Globularity: 0.106964	Sterimol/B1: 3.51945	Sterimol/B2: 3.55619	Sterimol/B3: 4.56892
Sterimol/B4: 6.54932	Sterimol/L: 16.1733

Surface and Volume Properties
Accessible surface: 556.941	Positive charged surface: 310.446	Negative charged surface: 246.495	Volume: 294.125
Hydrophobic surface: 493.262	Hydrophilic surface: 63.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.