MMsINC Database Search


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MMsINC code: MMs00090758

Type: Ionized
Formula: C₁₁H₉N₂O₃-

SMILES:

O=C1NN=C(c2c1cccc2)C(C(=O)[O-])C

InChI:

InChI=1/C11H10N2O3/c1-6(11(15)16)9-7-4-2-3-5-8(7)10(14)13-12-9/h2-6H,1H3,(H,13,14)(H,15,16)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9565 kcal/mol

Physical Properties
Molecular Weight: 217.204 g/mol	logS: -2.53143	SlogP: -0.4799	Reactive groups: 0

Topological Properties
Globularity: 0.0699707	Sterimol/B1: 2.39544	Sterimol/B2: 4.34693	Sterimol/B3: 4.65329
Sterimol/B4: 4.693	Sterimol/L: 11.3763

Surface and Volume Properties
Accessible surface: 397.325	Positive charged surface: 204.603	Negative charged surface: 192.722	Volume: 193.375
Hydrophobic surface: 211.532	Hydrophilic surface: 185.793

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:

MMs00090757
ASINEX-ZINC00198507