MMsINC Database Search


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MMsINC code: MMs00100203

Type: Ionized
Formula: C₁₁H₉N₂O₃-

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)[O-])C

InChI:

InChI=1/C11H10N2O3/c1-7(11(15)16)13-6-12-9-5-3-2-4-8(9)10(13)14/h2-7H,1H3,(H,15,16)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3493 kcal/mol

Physical Properties
Molecular Weight: 217.204 g/mol	logS: -2.56524	SlogP: -0.0594	Reactive groups: 0

Topological Properties
Globularity: 0.0882828	Sterimol/B1: 2.24619	Sterimol/B2: 3.65722	Sterimol/B3: 4.24329
Sterimol/B4: 5.46292	Sterimol/L: 12.1565

Surface and Volume Properties
Accessible surface: 399.285	Positive charged surface: 206.944	Negative charged surface: 192.342	Volume: 195.75
Hydrophobic surface: 239.13	Hydrophilic surface: 160.155

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00100202
ASINEX-ZINC00253688