MMsINC Database Search


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MMsINC code: MMs00161811

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc(NC(=O)CCN2C=Nc3c(cccc3)C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4995 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.91047	SlogP: 2.8396	Reactive groups: 0

Topological Properties
Globularity: 0.0249067	Sterimol/B1: 2.6023	Sterimol/B2: 2.74693	Sterimol/B3: 3.45776
Sterimol/B4: 5.28246	Sterimol/L: 20.0249

Surface and Volume Properties
Accessible surface: 582.4	Positive charged surface: 385.456	Negative charged surface: 196.944	Volume: 306.5
Hydrophobic surface: 464.114	Hydrophilic surface: 118.286

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.