MMsINC Database Search


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MMsINC code: MMs01065085

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂

SMILES:

Clc1cc(ccc1)CNC(=O)CN1N=Cc2c([nH]c3c2cccc3)C1=O

InChI:

InChI=1/C19H15ClN4O2/c20-13-5-3-4-12(8-13)9-21-17(25)11-24-19(26)18-15(10-22-24)14-6-1-2-7-16(14)23-18/h1-8,10,23H,9,11H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0062 kcal/mol

Physical Properties
Molecular Weight: 366.808 g/mol	logS: -4.90424	SlogP: 3.1938	Reactive groups: 0

Topological Properties
Globularity: 0.0248879	Sterimol/B1: 2.47741	Sterimol/B2: 3.68454	Sterimol/B3: 4.08775
Sterimol/B4: 4.79162	Sterimol/L: 20.0861

Surface and Volume Properties
Accessible surface: 626.858	Positive charged surface: 325.639	Negative charged surface: 295.376	Volume: 327.5
Hydrophobic surface: 468.418	Hydrophilic surface: 158.44

Pharmacophoric Properties
Hydrogen bond donors: 2	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.