MMsINC Database Search


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MMsINC code: MMs00335081

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ncccc1)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c21-16-10-13(12-20(16)15-7-2-1-3-8-15)17(22)19-11-14-6-4-5-9-18-14/h1-9,13H,10-12H2,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9032 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.10347	SlogP: 2.0173	Reactive groups: 0

Topological Properties
Globularity: 0.0261028	Sterimol/B1: 3.14068	Sterimol/B2: 3.4782	Sterimol/B3: 3.57821
Sterimol/B4: 4.50329	Sterimol/L: 18.5693

Surface and Volume Properties
Accessible surface: 549.856	Positive charged surface: 346.91	Negative charged surface: 202.946	Volume: 284.375
Hydrophobic surface: 457.781	Hydrophilic surface: 92.075

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