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MMsINC code: MMs02347449

Type: Ionized
Formula: C₁₇H₁₈N₇O₂-

SMILES:

O=C([O-])c1cc(C)c(N(Cc2nc3c(nc(nc3N)N)nc2)C)c(c1)C

InChI:

InChI=1/C17H19N7O2/c1-8-4-10(16(25)26)5-9(2)13(8)24(3)7-11-6-20-15-12(21-11)14(18)22-17(19)23-15/h4-6H,7H2,1-3H3,(H,25,26)(H4,18,19,20,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2141 kcal/mol

Physical Properties
Molecular Weight: 352.378 g/mol	logS: -3.57778	SlogP: 0.46734	Reactive groups: 0

Topological Properties
Globularity: 0.0740089	Sterimol/B1: 2.53598	Sterimol/B2: 2.81617	Sterimol/B3: 4.59619
Sterimol/B4: 6.53158	Sterimol/L: 17.9419

Surface and Volume Properties
Accessible surface: 585.996	Positive charged surface: 378.742	Negative charged surface: 207.254	Volume: 325.125
Hydrophobic surface: 270.771	Hydrophilic surface: 315.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02347448
NCID-ZINC01723136