MMsINC Database Search


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MMsINC code: MMs00223577

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2n3c(nc2C)C=CC=C3)cc1)CC

InChI:

InChI=1/C18H17N3O3/c1-3-24-18(23)13-7-9-14(10-8-13)20-17(22)16-12(2)19-15-6-4-5-11-21(15)16/h4-11H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9321 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.76096	SlogP: 3.11802	Reactive groups: 0

Topological Properties
Globularity: 0.0106406	Sterimol/B1: 2.52291	Sterimol/B2: 2.91217	Sterimol/B3: 4.52526
Sterimol/B4: 5.87096	Sterimol/L: 18.9112

Surface and Volume Properties
Accessible surface: 590.326	Positive charged surface: 345.408	Negative charged surface: 244.917	Volume: 306.625
Hydrophobic surface: 478.879	Hydrophilic surface: 111.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.