MMsINC Database Search


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MMsINC code: MMs00044114

Type: Ionized
Formula: C₁₅H₉N₂O₂-

SMILES:

O=C([O-])c1cc2c(nc1-c1ccccc1)ccnc2

InChI:

InChI=1/C15H10N2O2/c18-15(19)12-8-11-9-16-7-6-13(11)17-14(12)10-4-2-1-3-5-10/h1-9H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6535 kcal/mol

Physical Properties
Molecular Weight: 249.249 g/mol	logS: -3.34031	SlogP: 1.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0539239	Sterimol/B1: 2.8678	Sterimol/B2: 3.45065	Sterimol/B3: 3.52593
Sterimol/B4: 6.31663	Sterimol/L: 13.5234

Surface and Volume Properties
Accessible surface: 454.787	Positive charged surface: 245.066	Negative charged surface: 203.014	Volume: 232
Hydrophobic surface: 343.536	Hydrophilic surface: 111.251

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:

MMs00044113
APOLLO-ZINC00153761