MMsINC Database Search


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MMsINC code: MMs02677528

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

Oc1ccc(Nc2c3c(nc4c2cccc4)n(nc3C)C)cc1

InChI:

InChI=1/C18H16N4O/c1-11-16-17(19-12-7-9-13(23)10-8-12)14-5-3-4-6-15(14)20-18(16)22(2)21-11/h3-10,23H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.411 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.95897	SlogP: 4.23832	Reactive groups: 0

Topological Properties
Globularity: 0.163464	Sterimol/B1: 2.47867	Sterimol/B2: 2.54526	Sterimol/B3: 5.29306
Sterimol/B4: 9.51907	Sterimol/L: 13.6091

Surface and Volume Properties
Accessible surface: 534.395	Positive charged surface: 350.031	Negative charged surface: 177.823	Volume: 295.875
Hydrophobic surface: 438.758	Hydrophilic surface: 95.637

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.