MMsINC Database Search


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MMsINC code: MMs01494983

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2c(noc2C)C)ccc1C

InChI:

InChI=1/C13H13ClN2O2/c1-7-4-5-10(6-11(7)14)15-13(17)12-8(2)16-18-9(12)3/h4-6H,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7927 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -3.52276	SlogP: 3.50556	Reactive groups: 0

Topological Properties
Globularity: 0.0711292	Sterimol/B1: 3.43522	Sterimol/B2: 3.54322	Sterimol/B3: 4.52806
Sterimol/B4: 4.61168	Sterimol/L: 13.9754

Surface and Volume Properties
Accessible surface: 491.956	Positive charged surface: 236.979	Negative charged surface: 254.977	Volume: 242.375
Hydrophobic surface: 430.467	Hydrophilic surface: 61.489

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.