MMsINC Database Search


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MMsINC code: MMs00614667

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(CC)c1cccc(\C=N\NC(=O)c2c3c([nH]c2)cccc3)c1O

InChI:

InChI=1/C18H17N3O3/c1-2-24-16-9-5-6-12(17(16)22)10-20-21-18(23)14-11-19-15-8-4-3-7-13(14)15/h3-11,19,22H,2H2,1H3,(H,21,23)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.035 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.84369	SlogP: 3.0361	Reactive groups: 0

Topological Properties
Globularity: 0.00387525	Sterimol/B1: 2.16643	Sterimol/B2: 2.37603	Sterimol/B3: 2.38202
Sterimol/B4: 8.11554	Sterimol/L: 18.5405

Surface and Volume Properties
Accessible surface: 595.795	Positive charged surface: 367.49	Negative charged surface: 222.171	Volume: 307
Hydrophobic surface: 419.206	Hydrophilic surface: 176.589

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.