MMsINC Database Search


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MMsINC code: MMs00566841

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(C(=O)CC1NCCc1ccncc1)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c21-16-12-15(19-11-8-13-6-9-18-10-7-13)17(22)20(16)14-4-2-1-3-5-14/h1-7,9-10,15,19H,8,11-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4006 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.23722	SlogP: 1.54577	Reactive groups: 0

Topological Properties
Globularity: 0.0494356	Sterimol/B1: 2.993	Sterimol/B2: 3.02901	Sterimol/B3: 3.39061
Sterimol/B4: 6.78659	Sterimol/L: 16.7034

Surface and Volume Properties
Accessible surface: 551.342	Positive charged surface: 354.183	Negative charged surface: 197.159	Volume: 289.375
Hydrophobic surface: 452.754	Hydrophilic surface: 98.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.