MMsINC Database Search


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MMsINC code: MMs03071539

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1cccnc1)cc(cc2C)C

InChI:

InChI=1/C17H14N2O2/c1-10-6-11(2)16-13(17(20)21)8-14(19-15(16)7-10)12-4-3-5-18-9-12/h3-9H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8863 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.28815	SlogP: 2.27714	Reactive groups: 0

Topological Properties
Globularity: 0.0266577	Sterimol/B1: 2.31445	Sterimol/B2: 2.53801	Sterimol/B3: 3.4195
Sterimol/B4: 8.71179	Sterimol/L: 14.3036

Surface and Volume Properties
Accessible surface: 497.179	Positive charged surface: 275.934	Negative charged surface: 210.627	Volume: 268
Hydrophobic surface: 388.559	Hydrophilic surface: 108.62

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:

MMs03071538
PUBCHEM-ZINC03756929