MMsINC Database Search


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MMsINC code: MMs01008957

Type: Ionized
Formula: C₁₅H₁₀N₃O₂-

SMILES:

O=C([O-])c1cnn(c1-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C15H11N3O2/c19-15(20)13-10-17-18(12-4-2-1-3-5-12)14(13)11-6-8-16-9-7-11/h1-10H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8867 kcal/mol

Physical Properties
Molecular Weight: 264.264 g/mol	logS: -2.90568	SlogP: 1.2978	Reactive groups: 0

Topological Properties
Globularity: 0.118398	Sterimol/B1: 2.96404	Sterimol/B2: 4.08651	Sterimol/B3: 4.38882
Sterimol/B4: 6.32935	Sterimol/L: 12.2341

Surface and Volume Properties
Accessible surface: 464.971	Positive charged surface: 273.341	Negative charged surface: 191.631	Volume: 246
Hydrophobic surface: 350.743	Hydrophilic surface: 114.228

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:

MMs01008956
CHEMDIV-ZINC06745559