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MMsINC code: MMs03231720

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(C(C(n1nnc2c1cccc2)c1ccccc1)C(=O)C)C

InChI:

InChI=1/C18H17N3O2/c1-12(22)17(13(2)23)18(14-8-4-3-5-9-14)21-16-11-7-6-10-15(16)19-20-21/h3-11,17-18H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9045 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.25247	SlogP: 2.9104	Reactive groups: 0

Topological Properties
Globularity: 0.211071	Sterimol/B1: 2.55427	Sterimol/B2: 3.23318	Sterimol/B3: 4.66644
Sterimol/B4: 7.48421	Sterimol/L: 13.0842

Surface and Volume Properties
Accessible surface: 512.405	Positive charged surface: 266.509	Negative charged surface: 245.897	Volume: 299.125
Hydrophobic surface: 417.45	Hydrophilic surface: 94.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03231721
PUBCHEM-ZINC05283382