MMsINC Database Search


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MMsINC code: MMs03100008

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

O=C([O-])C(N)c1ccncc1

InChI:

InChI=1/C7H8N2O2/c8-6(7(10)11)5-1-3-9-4-2-5/h1-4,6H,8H2,(H,10,11)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5078 kcal/mol

Physical Properties
Molecular Weight: 151.145 g/mol	logS: -0.04795	SlogP: -1.0732	Reactive groups: 0

Topological Properties
Globularity: 0.163328	Sterimol/B1: 2.53145	Sterimol/B2: 3.27005	Sterimol/B3: 4.05703
Sterimol/B4: 5.09479	Sterimol/L: 9.2105

Surface and Volume Properties
Accessible surface: 318.884	Positive charged surface: 190.784	Negative charged surface: 128.1	Volume: 138.625
Hydrophobic surface: 165.955	Hydrophilic surface: 152.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03100007
PUBCHEM-ZINC04204131