MMsINC Database Search


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MMsINC code: MMs00094634

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

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

InChI:

InChI=1/C15H15N3O3/c1-2-21-13-7-3-5-11(14(13)19)10-17-18-15(20)12-6-4-8-16-9-12/h3-10,19H,2H2,1H3,(H,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.233 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.29565	SlogP: 1.9498	Reactive groups: 0

Topological Properties
Globularity: 0.00513228	Sterimol/B1: 2.00711	Sterimol/B2: 2.37918	Sterimol/B3: 2.39323
Sterimol/B4: 7.58724	Sterimol/L: 18.2276

Surface and Volume Properties
Accessible surface: 544.702	Positive charged surface: 373.787	Negative charged surface: 170.915	Volume: 271.5
Hydrophobic surface: 397.323	Hydrophilic surface: 147.379

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

MMs00094635
ASINEX-ZINC00227603