MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

AURORAFEINCHEMIE-ZINC01420532

MMsINC code: MMs00448429

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

O=C([O-])c1cccc(N)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0555 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.145 g/mol	logS: -1.05649	SlogP: -0.7855	Reactive groups: 0

Topological Properties
Globularity: 3.11325e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09797	Sterimol/B3: 2.56652
Sterimol/B4: 6.17273	Sterimol/L: 10.0087

Surface and Volume Properties
Accessible surface: 307.527	Positive charged surface: 167.518	Negative charged surface: 140.009	Volume: 135.25
Hydrophobic surface: 132.652	Hydrophilic surface: 174.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00448428
AURORAFEINCHEMIE-ZINC01420532