MMsINC Database Search


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MMsINC code: MMs02614744

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(CCNC(=O)c1nc2c(cc1)cncc2-c1ccccc1)C

InChI:

InChI=1/C18H17N3O2/c1-23-10-9-20-18(22)16-8-7-14-11-19-12-15(17(14)21-16)13-5-3-2-4-6-13/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)=86.6935 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.58335	SlogP: 2.673	Reactive groups: 0

Topological Properties
Globularity: 0.0593793	Sterimol/B1: 2.45949	Sterimol/B2: 3.87355	Sterimol/B3: 5.44469
Sterimol/B4: 6.47223	Sterimol/L: 14.2656

Surface and Volume Properties
Accessible surface: 534.379	Positive charged surface: 375.609	Negative charged surface: 148.173	Volume: 299
Hydrophobic surface: 456.539	Hydrophilic surface: 77.84

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.