MMsINC Database Search


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MMsINC code: MMs00412710

Type: Ionized
Formula: C₁₇H₁₁N₂O₃-

SMILES:

Oc1c2c(cccc2)c(N=Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4416 kcal/mol

Physical Properties
Molecular Weight: 291.286 g/mol	logS: -5.02346	SlogP: 3.3243	Reactive groups: 0

Topological Properties
Globularity: 0.00416468	Sterimol/B1: 2.23403	Sterimol/B2: 2.50021	Sterimol/B3: 2.55542
Sterimol/B4: 7.63114	Sterimol/L: 14.3868

Surface and Volume Properties
Accessible surface: 502.101	Positive charged surface: 226.388	Negative charged surface: 264.584	Volume: 268
Hydrophobic surface: 386.374	Hydrophilic surface: 115.727

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

MMs00412709
ASINEX-ZINC04954387