MMsINC Database Search


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MMsINC code: MMs03089229

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1593 kcal/mol

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

Topological Properties
Globularity: 0.108939	Sterimol/B1: 2.48005	Sterimol/B2: 3.26585	Sterimol/B3: 4.03541
Sterimol/B4: 5.00975	Sterimol/L: 10.8551

Surface and Volume Properties
Accessible surface: 347.363	Positive charged surface: 141.271	Negative charged surface: 206.092	Volume: 156.375
Hydrophobic surface: 205.524	Hydrophilic surface: 141.839

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:

MMs03089228
PUBCHEM-ZINC04088495