MMsINC Database Search


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MMsINC code: MMs00319244

Type: Ionized
Formula: C₁₆H₁₂N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-16(21)14(11-6-2-1-3-7-11)19-15-12-8-4-5-9-13(12)17-10-18-15/h1-10,14H,(H,20,21)(H,17,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5242 kcal/mol

Physical Properties
Molecular Weight: 278.291 g/mol	logS: -4.26633	SlogP: 1.6284	Reactive groups: 0

Topological Properties
Globularity: 0.0814895	Sterimol/B1: 2.8397	Sterimol/B2: 3.76941	Sterimol/B3: 5.13913
Sterimol/B4: 6.20021	Sterimol/L: 14.4689

Surface and Volume Properties
Accessible surface: 499.164	Positive charged surface: 265.656	Negative charged surface: 228.694	Volume: 263.25
Hydrophobic surface: 352.438	Hydrophilic surface: 146.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00319243
ASINEX-ZINC04226162