MMsINC Database Search


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MMsINC code: MMs00079385

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

Oc1ccccc1C(=O)N\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C15H11N3O3/c19-12-8-4-2-6-10(12)14(20)18-17-13-9-5-1-3-7-11(9)16-15(13)21/h1-8,19H,(H,18,20)(H,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.712 kcal/mol

Physical Properties
Molecular Weight: 281.271 g/mol	logS: -3.82593	SlogP: 1.4784	Reactive groups: 0

Topological Properties
Globularity: 0.00115971	Sterimol/B1: 2.14996	Sterimol/B2: 2.17032	Sterimol/B3: 2.72467
Sterimol/B4: 5.79368	Sterimol/L: 16.5474

Surface and Volume Properties
Accessible surface: 503.807	Positive charged surface: 277.979	Negative charged surface: 225.829	Volume: 252.125
Hydrophobic surface: 330.343	Hydrophilic surface: 173.464

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.