MMsINC Database Search


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MMsINC code: MMs03231615

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

OC(C(n1ncnc1)C=C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-2-17(21-14-19-13-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h2-14,17,22H,1H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.477 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.70688	SlogP: 3.3483	Reactive groups: 0

Topological Properties
Globularity: 0.291608	Sterimol/B1: 2.3008	Sterimol/B2: 2.8188	Sterimol/B3: 4.97656
Sterimol/B4: 8.39019	Sterimol/L: 12.9135

Surface and Volume Properties
Accessible surface: 513.994	Positive charged surface: 314.679	Negative charged surface: 199.316	Volume: 291.75
Hydrophobic surface: 404.844	Hydrophilic surface: 109.15

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.