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MMsINC code: MMs03006449

Type: Ionized
Formula: C₁₈H₁₂N₃O₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)n(nc2C)-c1ccccc1

InChI:

InChI=1/C18H13N3O2/c1-11-15-16(18(22)23)13-9-5-6-10-14(13)19-17(15)21(20-11)12-7-3-2-4-8-12/h2-10H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0133 kcal/mol

Physical Properties
Molecular Weight: 302.313 g/mol	logS: -5.75431	SlogP: 2.24562	Reactive groups: 0

Topological Properties
Globularity: 0.00949919	Sterimol/B1: 2.10148	Sterimol/B2: 2.74682	Sterimol/B3: 2.8533
Sterimol/B4: 9.39164	Sterimol/L: 14.4521

Surface and Volume Properties
Accessible surface: 514.113	Positive charged surface: 242.549	Negative charged surface: 261.305	Volume: 281.5
Hydrophobic surface: 427.306	Hydrophilic surface: 86.807

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:

MMs03006448
PUBCHEM-ZINC03190595