MMsINC Database Search


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MMsINC code: MMs00933984

Type: Neutral
Formula: C₁₆H₁₃N₇O₂

SMILES:

o1nc(nc1-c1nnn(c1N)-c1ccc(OC)cc1)-c1cccnc1

InChI:

InChI=1/C16H13N7O2/c1-24-12-6-4-11(5-7-12)23-14(17)13(20-22-23)16-19-15(21-25-16)10-3-2-8-18-9-10/h2-9H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.293 kcal/mol

Physical Properties
Molecular Weight: 335.327 g/mol	logS: -4.50492	SlogP: 1.9701	Reactive groups: 0

Topological Properties
Globularity: 0.00728533	Sterimol/B1: 2.53251	Sterimol/B2: 2.54208	Sterimol/B3: 2.84499
Sterimol/B4: 5.29145	Sterimol/L: 20.854

Surface and Volume Properties
Accessible surface: 572.949	Positive charged surface: 341.382	Negative charged surface: 231.567	Volume: 297.5
Hydrophobic surface: 396.608	Hydrophilic surface: 176.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.