MMsINC Database Search


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MMsINC code: MMs02330368

Type: Ionized
Formula: C₁₈H₁₃N₂O₃-

SMILES:

O=C1N(c2c(cccc2)C(=C1)\C=N\c1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C18H14N2O3/c1-20-16-5-3-2-4-15(16)13(10-17(20)21)11-19-14-8-6-12(7-9-14)18(22)23/h2-11H,1H3,(H,22,23)/p-1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0585 kcal/mol

Physical Properties
Molecular Weight: 305.313 g/mol	logS: -4.29982	SlogP: 1.8124	Reactive groups: 0

Topological Properties
Globularity: 0.0402985	Sterimol/B1: 3.46927	Sterimol/B2: 3.56394	Sterimol/B3: 3.59044
Sterimol/B4: 6.98302	Sterimol/L: 16.3643

Surface and Volume Properties
Accessible surface: 543.732	Positive charged surface: 287.728	Negative charged surface: 256.004	Volume: 286.75
Hydrophobic surface: 397.704	Hydrophilic surface: 146.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02330367
NCID-ZINC01700632