MMsINC Database Search


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MMsINC code: MMs02093842

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1nc(Oc2cc(ccc2)C(=O)NC)ccc1

InChI:

InChI=1/C13H11ClN2O2/c1-15-13(17)9-4-2-5-10(8-9)18-12-7-3-6-11(14)16-12/h2-8H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7032 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.41239	SlogP: 2.8869	Reactive groups: 0

Topological Properties
Globularity: 0.0802211	Sterimol/B1: 2.43792	Sterimol/B2: 3.19291	Sterimol/B3: 4.86424
Sterimol/B4: 6.59907	Sterimol/L: 14.4975

Surface and Volume Properties
Accessible surface: 485.871	Positive charged surface: 265.304	Negative charged surface: 220.567	Volume: 236.875
Hydrophobic surface: 419.039	Hydrophilic surface: 66.832

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.