MMsINC Database Search


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MMsINC code: MMs00602217

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1O)\C=N\NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O3/c1-24-17-8-12(6-7-16(17)22)10-20-21-18(23)9-13-11-19-15-5-3-2-4-14(13)15/h2-8,10-11,19,22H,9H2,1H3,(H,21,23)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.029 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.57795	SlogP: 2.57487	Reactive groups: 0

Topological Properties
Globularity: 0.0573163	Sterimol/B1: 3.0197	Sterimol/B2: 3.55482	Sterimol/B3: 4.80075
Sterimol/B4: 5.7591	Sterimol/L: 18.5767

Surface and Volume Properties
Accessible surface: 602.118	Positive charged surface: 397.422	Negative charged surface: 201.815	Volume: 307.875
Hydrophobic surface: 425.1	Hydrophilic surface: 177.018

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.