MMsINC Database Search


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MMsINC code: MMs02690016

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C1N(N=C(C1)c1ccc(O)cc1)C(=O)C

InChI:

InChI=1/C17H15ClN2O2/c1-11(21)20-17(13-2-6-14(18)7-3-13)10-16(19-20)12-4-8-15(22)9-5-12/h2-9,17,22H,10H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6535 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.14142	SlogP: 3.8387	Reactive groups: 0

Topological Properties
Globularity: 0.115106	Sterimol/B1: 2.32805	Sterimol/B2: 3.78945	Sterimol/B3: 4.2869
Sterimol/B4: 8.21713	Sterimol/L: 15.7962

Surface and Volume Properties
Accessible surface: 550.824	Positive charged surface: 289.174	Negative charged surface: 261.65	Volume: 289.75
Hydrophobic surface: 456.992	Hydrophilic surface: 93.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.