MMsINC Database Search


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MMsINC code: MMs02414182

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCO)c2cc1

InChI:

InChI=1/C16H15ClN2O2/c1-21-11-3-5-14-13(9-11)16(18-6-7-20)12-4-2-10(17)8-15(12)19-14/h2-5,8-9,20H,6-7H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.294 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.19869	SlogP: 3.4542	Reactive groups: 0

Topological Properties
Globularity: 0.0324908	Sterimol/B1: 2.41327	Sterimol/B2: 2.99353	Sterimol/B3: 5.8972
Sterimol/B4: 6.08318	Sterimol/L: 14.7524

Surface and Volume Properties
Accessible surface: 524.696	Positive charged surface: 321.392	Negative charged surface: 193.487	Volume: 277.25
Hydrophobic surface: 421.319	Hydrophilic surface: 103.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.