MMsINC Database Search


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MMsINC code: MMs02967508

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCCc1nc2n(c1)C=CC=C2)c1cc(ccc1)C

InChI:

InChI=1/C17H17N3O/c1-13-5-4-6-14(11-13)17(21)18-9-8-15-12-20-10-3-2-7-16(20)19-15/h2-7,10-12H,8-9H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4505 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.21806	SlogP: 2.66149	Reactive groups: 0

Topological Properties
Globularity: 0.0212585	Sterimol/B1: 2.50245	Sterimol/B2: 2.56345	Sterimol/B3: 3.49946
Sterimol/B4: 5.63347	Sterimol/L: 18.814

Surface and Volume Properties
Accessible surface: 558.616	Positive charged surface: 329.983	Negative charged surface: 228.633	Volume: 281.75
Hydrophobic surface: 485.558	Hydrophilic surface: 73.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.