MMsINC Database Search


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MMsINC code: MMs01000363

Type: Neutral
Formula: C₁₀H₉N₃O₃

SMILES:

O=C1NNC(=O)c2c1c(NC(=O)C)ccc2

InChI:

InChI=1/C10H9N3O3/c1-5(14)11-7-4-2-3-6-8(7)10(16)13-12-9(6)15/h2-4H,1H3,(H,11,14)(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4429 kcal/mol

Physical Properties
Molecular Weight: 219.2 g/mol	logS: -2.14735	SlogP: 0.0332	Reactive groups: 0

Topological Properties
Globularity: 0.0148606	Sterimol/B1: 2.44415	Sterimol/B2: 2.45405	Sterimol/B3: 3.74304
Sterimol/B4: 5.84844	Sterimol/L: 12.2633

Surface and Volume Properties
Accessible surface: 389.521	Positive charged surface: 227.917	Negative charged surface: 161.604	Volume: 188.125
Hydrophobic surface: 200.952	Hydrophilic surface: 188.569

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.