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MMsINC code: MMs02346636

Type: Neutral
Formula: C₁₆H₁₇N₇O₂

SMILES:

OC(=O)c1ccc(N(CCc2nc3c(nc(nc3N)N)nc2)C)cc1

InChI:

InChI=1/C16H17N7O2/c1-23(11-4-2-9(3-5-11)15(24)25)7-6-10-8-19-14-12(20-10)13(17)21-16(18)22-14/h2-5,8H,6-7H2,1H3,(H,24,25)(H4,17,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8762 kcal/mol

Physical Properties
Molecular Weight: 339.359 g/mol	logS: -3.05786	SlogP: 0.96127	Reactive groups: 0

Topological Properties
Globularity: 0.0170543	Sterimol/B1: 2.1082	Sterimol/B2: 2.46942	Sterimol/B3: 3.01237
Sterimol/B4: 8.98337	Sterimol/L: 17.7909

Surface and Volume Properties
Accessible surface: 586.019	Positive charged surface: 409.905	Negative charged surface: 176.114	Volume: 306.5
Hydrophobic surface: 259.86	Hydrophilic surface: 326.159

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02346637
NCID-ZINC01722089