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MMsINC code: MMs00487744

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1cc2c3c([nH]c2cc1)C(CCC3)C(=O)NCC(=O)N

InChI:

InChI=1/C15H16ClN3O2/c16-8-4-5-12-11(6-8)9-2-1-3-10(14(9)19-12)15(21)18-7-13(17)20/h4-6,10,19H,1-3,7H2,(H2,17,20)(H,18,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6869 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -3.82357	SlogP: 1.84267	Reactive groups: 0

Topological Properties
Globularity: 0.035099	Sterimol/B1: 2.66177	Sterimol/B2: 2.93361	Sterimol/B3: 3.24444
Sterimol/B4: 7.52908	Sterimol/L: 17.4685

Surface and Volume Properties
Accessible surface: 529.154	Positive charged surface: 314.83	Negative charged surface: 208.513	Volume: 274.375
Hydrophobic surface: 361.547	Hydrophilic surface: 167.607

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.