MMsINC Database Search


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MMsINC code: MMs00130349

Type: Neutral
Formula: C₁₇H₁₆N₆O₂

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC(=O)N)c1cc(ccc1)C

InChI:

InChI=1/C17H16N6O2/c1-11-5-4-6-12(9-11)17(25)19-14-8-3-2-7-13(14)16-20-22-23(21-16)10-15(18)24/h2-9H,10H2,1H3,(H2,18,24)(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4168 kcal/mol

Physical Properties
Molecular Weight: 336.355 g/mol	logS: -4.6376	SlogP: 1.65252	Reactive groups: 0

Topological Properties
Globularity: 0.0252219	Sterimol/B1: 2.53591	Sterimol/B2: 3.65333	Sterimol/B3: 3.83772
Sterimol/B4: 7.96125	Sterimol/L: 17.0924

Surface and Volume Properties
Accessible surface: 579.157	Positive charged surface: 336.384	Negative charged surface: 242.773	Volume: 306.625
Hydrophobic surface: 395.782	Hydrophilic surface: 183.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.