MMsINC Database Search


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MMsINC code: MMs03089227

Type: Ionized
Formula: C₈H₇N₂O₃-

SMILES:

O=C([O-])C(N)c1ccc(N=O)cc1

InChI:

InChI=1/C8H8N2O3/c9-7(8(11)12)5-1-3-6(10-13)4-2-5/h1-4,7H,9H2,(H,11,12)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0002 kcal/mol

Physical Properties
Molecular Weight: 179.155 g/mol	logS: -1.76303	SlogP: -0.0703	Reactive groups: 0

Topological Properties
Globularity: 0.113494	Sterimol/B1: 2.48601	Sterimol/B2: 3.47396	Sterimol/B3: 3.80662
Sterimol/B4: 5.0336	Sterimol/L: 11.4279

Surface and Volume Properties
Accessible surface: 350.222	Positive charged surface: 143.017	Negative charged surface: 207.206	Volume: 157.125
Hydrophobic surface: 208	Hydrophilic surface: 142.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03089226
PUBCHEM-ZINC04088494