MMsINC Database Search


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MMsINC code: MMs00851248

Type: Neutral
Formula: C₁₄H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1onc(c1)C(=O)NCC(C)C

InChI:

InChI=1/C14H14Cl2N2O2/c1-8(2)7-17-14(19)12-6-13(20-18-12)9-3-4-10(15)11(16)5-9/h3-6,8H,7H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4156 kcal/mol

Physical Properties
Molecular Weight: 313.184 g/mol	logS: -4.92479	SlogP: 4.0342	Reactive groups: 0

Topological Properties
Globularity: 0.0164888	Sterimol/B1: 2.41337	Sterimol/B2: 2.56522	Sterimol/B3: 3.58984
Sterimol/B4: 5.88353	Sterimol/L: 18.6641

Surface and Volume Properties
Accessible surface: 546.609	Positive charged surface: 254.224	Negative charged surface: 292.385	Volume: 274.5
Hydrophobic surface: 425.663	Hydrophilic surface: 120.946

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.