MMsINC Database Search


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MMsINC code: MMs00103088

Type: Ionized
Formula: C₂₁H₁₄N₃O₂-

SMILES:

O=C([O-])c1cc(Nc2nc(c3c(n2)cccc3)-c2ccccc2)ccc1

InChI:

InChI=1/C21H15N3O2/c25-20(26)15-9-6-10-16(13-15)22-21-23-18-12-5-4-11-17(18)19(24-21)14-7-2-1-3-8-14/h1-13H,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1673 kcal/mol

Physical Properties
Molecular Weight: 340.362 g/mol	logS: -6.98151	SlogP: 3.4039	Reactive groups: 0

Topological Properties
Globularity: 0.0341471	Sterimol/B1: 2.82534	Sterimol/B2: 3.46394	Sterimol/B3: 3.53643
Sterimol/B4: 8.62683	Sterimol/L: 16.8417

Surface and Volume Properties
Accessible surface: 595.967	Positive charged surface: 299.532	Negative charged surface: 290.986	Volume: 325.875
Hydrophobic surface: 459.994	Hydrophilic surface: 135.973

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00103087
ASINEX-ZINC00266149