MMsINC Database Search


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MMsINC code: MMs00972255

Type: Neutral
Formula: C₁₉H₁₄ClN₅O

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)-c2nc3n(c2)C=CC=N3)ccc1

InChI:

InChI=1/C19H14ClN5O/c20-14-3-1-4-16(11-14)23-19(26)22-15-7-5-13(6-8-15)17-12-25-10-2-9-21-18(25)24-17/h1-12H,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4141 kcal/mol

Physical Properties
Molecular Weight: 363.808 g/mol	logS: -6.05974	SlogP: 5.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0170638	Sterimol/B1: 2.28283	Sterimol/B2: 4.36885	Sterimol/B3: 4.79957
Sterimol/B4: 5.34276	Sterimol/L: 20.2048

Surface and Volume Properties
Accessible surface: 613.709	Positive charged surface: 324.265	Negative charged surface: 289.444	Volume: 327.5
Hydrophobic surface: 465.52	Hydrophilic surface: 148.189

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.