MMsINC Database Search


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MMsINC code: MMs00582833

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1cc(ncc1)-n1cnnc1

InChI:

InChI=1/C16H15N5O3/c1-23-12-3-4-14(24-2)13(8-12)20-16(22)11-5-6-17-15(7-11)21-9-18-19-10-21/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5382 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -2.82512	SlogP: 1.9318	Reactive groups: 0

Topological Properties
Globularity: 0.0166666	Sterimol/B1: 2.52526	Sterimol/B2: 2.5621	Sterimol/B3: 3.27975
Sterimol/B4: 9.13969	Sterimol/L: 16.2588

Surface and Volume Properties
Accessible surface: 566.558	Positive charged surface: 405.383	Negative charged surface: 161.175	Volume: 296.375
Hydrophobic surface: 445.386	Hydrophilic surface: 121.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.