MMsINC Database Search


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MMsINC code: MMs01227699

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(C)c1cccc(\C=N\NC(=O)c2cccnc2)c1O

InChI:

InChI=1/C14H13N3O3/c1-20-12-6-2-4-10(13(12)18)9-16-17-14(19)11-5-3-7-15-8-11/h2-9,18H,1H3,(H,17,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.458 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -1.96844	SlogP: 1.5597	Reactive groups: 0

Topological Properties
Globularity: 0.00355635	Sterimol/B1: 2.3672	Sterimol/B2: 2.38265	Sterimol/B3: 2.54329
Sterimol/B4: 6.50743	Sterimol/L: 16.9429

Surface and Volume Properties
Accessible surface: 506.34	Positive charged surface: 355.301	Negative charged surface: 151.04	Volume: 253.375
Hydrophobic surface: 381.968	Hydrophilic surface: 124.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.