MMsINC Database Search


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MMsINC code: MMs02134023

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)Nc1nc(nc(c1)C)C

InChI:

InChI=1/C16H16N4O2/c1-9-6-15(18-10(2)17-9)20-16(21)14-8-11-7-12(22-3)4-5-13(11)19-14/h4-8,19H,1-3H3,(H,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4539 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.36787	SlogP: 2.83564	Reactive groups: 0

Topological Properties
Globularity: 0.00572266	Sterimol/B1: 2.33509	Sterimol/B2: 2.42571	Sterimol/B3: 2.49498
Sterimol/B4: 6.95182	Sterimol/L: 18.5893

Surface and Volume Properties
Accessible surface: 559.112	Positive charged surface: 365.368	Negative charged surface: 188.363	Volume: 280.75
Hydrophobic surface: 448.819	Hydrophilic surface: 110.293

Pharmacophoric Properties
Hydrogen bond donors: 2	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.