MMsINC Database Search


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MMsINC code: MMs03962605

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCc1ncccc1)Cn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1225 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.71743	SlogP: 3.19392	Reactive groups: 0

Topological Properties
Globularity: 0.0381431	Sterimol/B1: 2.24815	Sterimol/B2: 2.82666	Sterimol/B3: 3.51842
Sterimol/B4: 8.28418	Sterimol/L: 16.5511

Surface and Volume Properties
Accessible surface: 548.777	Positive charged surface: 339.459	Negative charged surface: 204.005	Volume: 281.25
Hydrophobic surface: 491.546	Hydrophilic surface: 57.231

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.