MMsINC Database Search


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MMsINC code: MMs03865793

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ncccc1C)Cn1c2c(cc1C)cccc2

InChI:

InChI=1/C17H17N3O/c1-12-6-5-9-18-17(12)19-16(21)11-20-13(2)10-14-7-3-4-8-15(14)20/h3-10H,11H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.377 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.0922	SlogP: 3.55824	Reactive groups: 0

Topological Properties
Globularity: 0.140958	Sterimol/B1: 2.13279	Sterimol/B2: 5.06403	Sterimol/B3: 5.19098
Sterimol/B4: 6.45407	Sterimol/L: 14.8246

Surface and Volume Properties
Accessible surface: 535.882	Positive charged surface: 331.317	Negative charged surface: 199.312	Volume: 279.5
Hydrophobic surface: 493.955	Hydrophilic surface: 41.927

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.