MMsINC Database Search


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MMsINC code: MMs01708281

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(N)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H17N3O2/c19-18(23)12-5-8-14(9-6-12)21-17(22)10-7-13-11-20-16-4-2-1-3-15(13)16/h1-6,8-9,11,20H,7,10H2,(H2,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1424 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.84028	SlogP: 2.83807	Reactive groups: 0

Topological Properties
Globularity: 0.0328672	Sterimol/B1: 2.097	Sterimol/B2: 2.47199	Sterimol/B3: 4.06661
Sterimol/B4: 6.48516	Sterimol/L: 18.6422

Surface and Volume Properties
Accessible surface: 572.832	Positive charged surface: 339.689	Negative charged surface: 228.046	Volume: 295.25
Hydrophobic surface: 379.39	Hydrophilic surface: 193.442

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.