MMsINC Database Search


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MMsINC code: MMs02113267

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1cc(ccc1)C(=O)Nc1nc2-c3c(CCc2cn1)cccc3

InChI:

InChI=1/C19H14ClN3O/c20-15-6-3-5-13(10-15)18(24)23-19-21-11-14-9-8-12-4-1-2-7-16(12)17(14)22-19/h1-7,10-11H,8-9H2,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2989 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -6.52129	SlogP: 4.14784	Reactive groups: 0

Topological Properties
Globularity: 0.00872944	Sterimol/B1: 2.82547	Sterimol/B2: 3.08068	Sterimol/B3: 3.20501
Sterimol/B4: 7.22523	Sterimol/L: 17.0239

Surface and Volume Properties
Accessible surface: 570.865	Positive charged surface: 308.462	Negative charged surface: 257.681	Volume: 304.5
Hydrophobic surface: 497.245	Hydrophilic surface: 73.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.