MMsINC Database Search


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MMsINC code: MMs01407525

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(CCOC(=O)CNc1ncnc2c1cccc2)c1ccccc1

InChI:

InChI=1/C18H17N3O3/c22-17(24-11-10-23-14-6-2-1-3-7-14)12-19-18-15-8-4-5-9-16(15)20-13-21-18/h1-9,13H,10-12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6634 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.49503	SlogP: 2.6639	Reactive groups: 1

Topological Properties
Globularity: 0.0246935	Sterimol/B1: 3.13521	Sterimol/B2: 3.3638	Sterimol/B3: 4.13443
Sterimol/B4: 5.19301	Sterimol/L: 20.2125

Surface and Volume Properties
Accessible surface: 613.78	Positive charged surface: 388.646	Negative charged surface: 219.886	Volume: 308.375
Hydrophobic surface: 483.04	Hydrophilic surface: 130.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.