MMsINC Database Search


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MMsINC code: MMs02141735

Type: Neutral
Formula: C₁₅H₁₆ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2nccc(c2)CC)ccc1C

InChI:

InChI=1/C15H16ClN3O/c1-3-11-6-7-17-14(8-11)19-15(20)18-12-5-4-10(2)13(16)9-12/h4-9H,3H2,1-2H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0761 kcal/mol

Physical Properties
Molecular Weight: 289.766 g/mol	logS: -4.18907	SlogP: 4.24979	Reactive groups: 0

Topological Properties
Globularity: 0.0230999	Sterimol/B1: 2.29112	Sterimol/B2: 3.40176	Sterimol/B3: 3.57986
Sterimol/B4: 5.32742	Sterimol/L: 17.5235

Surface and Volume Properties
Accessible surface: 540.407	Positive charged surface: 328.901	Negative charged surface: 211.506	Volume: 273.125
Hydrophobic surface: 441.025	Hydrophilic surface: 99.382

Pharmacophoric Properties
Hydrogen bond donors: 2	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.