MMsINC Database Search


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MMsINC code: MMs01820704

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

Oc1cc(NC(=O)C(=O)Nc2ncccc2)ccc1

InChI:

InChI=1/C13H11N3O3/c17-10-5-3-4-9(8-10)15-12(18)13(19)16-11-6-1-2-7-14-11/h1-8,17H,(H,15,18)(H,14,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0178 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -2.27457	SlogP: 1.3644	Reactive groups: 0

Topological Properties
Globularity: 0.0136727	Sterimol/B1: 2.27194	Sterimol/B2: 2.89763	Sterimol/B3: 3.20657
Sterimol/B4: 4.88602	Sterimol/L: 16.3674

Surface and Volume Properties
Accessible surface: 483.201	Positive charged surface: 293.217	Negative charged surface: 189.984	Volume: 234.5
Hydrophobic surface: 322.532	Hydrophilic surface: 160.669

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.