MMsINC Database Search


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MMsINC code: MMs03314756

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(C)c1ccccc1\C=N\NC(=O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C17H16N4O2/c1-23-16-9-5-2-6-13(16)10-19-20-17(22)11-21-12-18-14-7-3-4-8-15(14)21/h2-10,12H,11H2,1H3,(H,20,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5382 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.92868	SlogP: 2.4616	Reactive groups: 0

Topological Properties
Globularity: 0.0723257	Sterimol/B1: 2.07138	Sterimol/B2: 3.54536	Sterimol/B3: 5.28839
Sterimol/B4: 6.85779	Sterimol/L: 16.7451

Surface and Volume Properties
Accessible surface: 573.18	Positive charged surface: 388.116	Negative charged surface: 185.063	Volume: 294.875
Hydrophobic surface: 476.666	Hydrophilic surface: 96.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.