MMsINC Database Search


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MMsINC code: MMs01065090

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂

SMILES:

Clc1ccccc1CNC(=O)CN1N=Cc2c([nH]c3c2cccc3)C1=O

InChI:

InChI=1/C19H15ClN4O2/c20-15-7-3-1-5-12(15)9-21-17(25)11-24-19(26)18-14(10-22-24)13-6-2-4-8-16(13)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)=83.8269 kcal/mol

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

Topological Properties
Globularity: 0.0255517	Sterimol/B1: 2.85584	Sterimol/B2: 3.17156	Sterimol/B3: 3.77217
Sterimol/B4: 5.71574	Sterimol/L: 20.0835

Surface and Volume Properties
Accessible surface: 615.479	Positive charged surface: 324.676	Negative charged surface: 285.252	Volume: 326.875
Hydrophobic surface: 460.322	Hydrophilic surface: 155.157

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.