MMsINC Database Search


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MMsINC code: MMs00118792

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(Nc2nc3c(cccc3)c(c2)C)ccc1

InChI:

InChI=1/C17H14N2O2/c1-11-9-16(19-15-8-3-2-7-14(11)15)18-13-6-4-5-12(10-13)17(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2251 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.60877	SlogP: 2.65032	Reactive groups: 0

Topological Properties
Globularity: 0.0207237	Sterimol/B1: 2.41859	Sterimol/B2: 2.51341	Sterimol/B3: 3.07726
Sterimol/B4: 7.64872	Sterimol/L: 14.1176

Surface and Volume Properties
Accessible surface: 508.605	Positive charged surface: 256.148	Negative charged surface: 247.176	Volume: 269.875
Hydrophobic surface: 387.348	Hydrophilic surface: 121.257

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

MMs00118791
ASINEX-ZINC00324409