MMsINC Database Search


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MMsINC code: MMs02669363

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1ccccc1C)c1cnn(c1C)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-13-8-6-7-11-17(13)20-18(22)16-12-19-21(14(16)2)15-9-4-3-5-10-15/h3-12H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4411 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.98264	SlogP: 3.74144	Reactive groups: 0

Topological Properties
Globularity: 0.0332933	Sterimol/B1: 2.17374	Sterimol/B2: 2.48449	Sterimol/B3: 3.86556
Sterimol/B4: 6.51812	Sterimol/L: 17.494

Surface and Volume Properties
Accessible surface: 545.829	Positive charged surface: 314.329	Negative charged surface: 231.5	Volume: 290.5
Hydrophobic surface: 501.006	Hydrophilic surface: 44.823

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.