MMsINC Database Search


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MMsINC code: MMs00095039

Type: Neutral
Formula: C₁₄H₁₁N₃O₃

SMILES:

OC(=O)c1ccccc1\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C14H11N3O3/c18-13(11-5-3-7-15-8-11)17-16-9-10-4-1-2-6-12(10)14(19)20/h1-9H,(H,17,18)(H,19,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1132 kcal/mol

Physical Properties
Molecular Weight: 269.26 g/mol	logS: -2.24941	SlogP: 1.5437	Reactive groups: 0

Topological Properties
Globularity: 0.000495755	Sterimol/B1: 2.12419	Sterimol/B2: 2.23429	Sterimol/B3: 2.55485
Sterimol/B4: 7.28978	Sterimol/L: 16.126

Surface and Volume Properties
Accessible surface: 501.565	Positive charged surface: 305.541	Negative charged surface: 196.024	Volume: 245.375
Hydrophobic surface: 321.583	Hydrophilic surface: 179.982

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00095040
ASINEX-ZINC00231135