MMsINC Database Search


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MMsINC code: MMs00804343

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1nn(Cc2ccccc2)c(c1)C)c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-14-12-17(19-18(22)16-10-6-3-7-11-16)20-21(14)13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7449 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.07747	SlogP: 3.75852	Reactive groups: 0

Topological Properties
Globularity: 0.0590618	Sterimol/B1: 2.40439	Sterimol/B2: 3.78309	Sterimol/B3: 3.8658
Sterimol/B4: 7.91073	Sterimol/L: 16.5609

Surface and Volume Properties
Accessible surface: 552.764	Positive charged surface: 312.528	Negative charged surface: 240.236	Volume: 292.5
Hydrophobic surface: 472.858	Hydrophilic surface: 79.906

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.