MMsINC Database Search


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MMsINC code: MMs03107850

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1ccccc1-c1ncnc(NCc2cccnc2)c1

InChI:

InChI=1/C17H16N4O/c1-22-16-7-3-2-6-14(16)15-9-17(21-12-20-15)19-11-13-5-4-8-18-10-13/h2-10,12H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2313 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.35078	SlogP: 3.4257	Reactive groups: 0

Topological Properties
Globularity: 0.0320976	Sterimol/B1: 3.42962	Sterimol/B2: 3.809	Sterimol/B3: 3.94474
Sterimol/B4: 6.73816	Sterimol/L: 17.0506

Surface and Volume Properties
Accessible surface: 551.272	Positive charged surface: 399.609	Negative charged surface: 145.693	Volume: 286.75
Hydrophobic surface: 443.217	Hydrophilic surface: 108.055

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.