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MMsINC code: MMs03149819

Type: Ionized
Formula: C₉H₉N₄O₂-

SMILES:

O(C)c1cc(cc(OC)c1)-c1nnn[n-]1

InChI:

InChI=1/C9H9N4O2/c1-14-7-3-6(4-8(5-7)15-2)9-10-12-13-11-9/h3-5H,1-2H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6729 kcal/mol

Physical Properties
Molecular Weight: 205.197 g/mol	logS: -2.14627	SlogP: 0.513	Reactive groups: 0

Topological Properties
Globularity: 0.019216	Sterimol/B1: 2.38886	Sterimol/B2: 2.38967	Sterimol/B3: 2.54372
Sterimol/B4: 7.62067	Sterimol/L: 11.5985

Surface and Volume Properties
Accessible surface: 403.496	Positive charged surface: 236.68	Negative charged surface: 166.816	Volume: 184.75
Hydrophobic surface: 264.458	Hydrophilic surface: 139.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03149818
PUBCHEM-ZINC04664682