MMsINC Database Search


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MMsINC code: MMs01678531

Type: Neutral
Formula: C₁₈H₁₆N₆O₂

SMILES:

O=C(Nc1ccc(NC(=O)Nc2ccncc2)cc1)Nc1ccncc1

InChI:

InChI=1/C18H16N6O2/c25-17(23-15-5-9-19-10-6-15)21-13-1-2-14(4-3-13)22-18(26)24-16-7-11-20-12-8-16/h1-12H,(H2,19,21,23,25)(H2,20,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2013 kcal/mol

Physical Properties
Molecular Weight: 348.366 g/mol	logS: -2.60294	SlogP: 3.7646	Reactive groups: 0

Topological Properties
Globularity: 0.0451103	Sterimol/B1: 2.42529	Sterimol/B2: 3.80318	Sterimol/B3: 4.26526
Sterimol/B4: 6.87507	Sterimol/L: 19.9323

Surface and Volume Properties
Accessible surface: 614.098	Positive charged surface: 438.216	Negative charged surface: 175.882	Volume: 319.625
Hydrophobic surface: 463.769	Hydrophilic surface: 150.329

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