MMsINC Database Search


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MMsINC code: MMs00627182

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂

SMILES:

Clc1cc(OC(C)c2onc(n2)-c2cccnc2)ccc1

InChI:

InChI=1/C15H12ClN3O2/c1-10(20-13-6-2-5-12(16)8-13)15-18-14(19-21-15)11-4-3-7-17-9-11/h2-10H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5075 kcal/mol

Physical Properties
Molecular Weight: 301.733 g/mol	logS: -4.80537	SlogP: 4.0205	Reactive groups: 0

Topological Properties
Globularity: 0.0723231	Sterimol/B1: 2.34743	Sterimol/B2: 2.36275	Sterimol/B3: 5.32245
Sterimol/B4: 5.99386	Sterimol/L: 17.1959

Surface and Volume Properties
Accessible surface: 537.731	Positive charged surface: 287.684	Negative charged surface: 250.047	Volume: 268.5
Hydrophobic surface: 448.488	Hydrophilic surface: 89.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.