MMsINC Database Search


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MMsINC code: MMs03071191

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1cccnc1)c(ccc2C)C

InChI:

InChI=1/C17H14N2O2/c1-10-5-6-11(2)16-15(10)13(17(20)21)8-14(19-16)12-4-3-7-18-9-12/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)=78.2047 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -3.9747	SlogP: 2.27714	Reactive groups: 0

Topological Properties
Globularity: 0.0297667	Sterimol/B1: 2.76992	Sterimol/B2: 3.14132	Sterimol/B3: 4.10514
Sterimol/B4: 6.98789	Sterimol/L: 14.5444

Surface and Volume Properties
Accessible surface: 496.146	Positive charged surface: 270.982	Negative charged surface: 213.791	Volume: 266
Hydrophobic surface: 388.934	Hydrophilic surface: 107.212

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

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Parent related molecule:

MMs03071190
PUBCHEM-ZINC03756502