MMsINC Database Search


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MMsINC code: MMs03109913

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

o1nc(C)c(-c2cc3c(ncnc3NCc3ncc(nc3)C)cc2)c1C

InChI:

InChI=1/C19H18N6O/c1-11-7-21-15(8-20-11)9-22-19-16-6-14(4-5-17(16)23-10-24-19)18-12(2)25-26-13(18)3/h4-8,10H,9H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.103 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -3.65958	SlogP: 3.87856	Reactive groups: 0

Topological Properties
Globularity: 0.12007	Sterimol/B1: 3.42632	Sterimol/B2: 4.11847	Sterimol/B3: 4.88605
Sterimol/B4: 9.06037	Sterimol/L: 15.4089

Surface and Volume Properties
Accessible surface: 621.274	Positive charged surface: 416.394	Negative charged surface: 200.442	Volume: 331.5
Hydrophobic surface: 488.91	Hydrophilic surface: 132.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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.