MMsINC Database Search


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MMsINC code: MMs00119924

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

O=C1NC(=O)c2c1cc(NC(=O)c1ccc(N)cc1)cc2

InChI:

InChI=1/C15H11N3O3/c16-9-3-1-8(2-4-9)13(19)17-10-5-6-11-12(7-10)15(21)18-14(11)20/h1-7H,16H2,(H,17,19)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.26 kcal/mol

Physical Properties
Molecular Weight: 281.271 g/mol	logS: -3.73159	SlogP: 1.4047	Reactive groups: 0

Topological Properties
Globularity: 0.0133811	Sterimol/B1: 2.097	Sterimol/B2: 3.1035	Sterimol/B3: 3.26107
Sterimol/B4: 5.54308	Sterimol/L: 16.5862

Surface and Volume Properties
Accessible surface: 494.703	Positive charged surface: 273.362	Negative charged surface: 221.34	Volume: 249.375
Hydrophobic surface: 260.719	Hydrophilic surface: 233.984

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.