MMsINC Database Search


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MMsINC code: MMs03256640

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(OC(C(=O)Nc2ncccc2)C)ccc1

InChI:

InChI=1/C14H13ClN2O2/c1-10(19-12-6-4-5-11(15)9-12)14(18)17-13-7-2-3-8-16-13/h2-10H,1H3,(H,16,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0655 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.54631	SlogP: 3.141	Reactive groups: 0

Topological Properties
Globularity: 0.0406295	Sterimol/B1: 2.28505	Sterimol/B2: 2.46449	Sterimol/B3: 4.38947
Sterimol/B4: 6.17318	Sterimol/L: 16.2795

Surface and Volume Properties
Accessible surface: 508.427	Positive charged surface: 273.002	Negative charged surface: 235.425	Volume: 253
Hydrophobic surface: 428.051	Hydrophilic surface: 80.376

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.