MMsINC Database Search


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MMsINC code: MMs01491335

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(CC(=O)N(Cc1ccccc1)C)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O2/c1-21(11-14-7-3-2-4-8-14)17(22)12-23-18-15-9-5-6-10-16(15)19-13-20-18/h2-10,13H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9597 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.33054	SlogP: 2.9336	Reactive groups: 0

Topological Properties
Globularity: 0.0625643	Sterimol/B1: 2.35104	Sterimol/B2: 3.45126	Sterimol/B3: 4.07297
Sterimol/B4: 7.33775	Sterimol/L: 16.4603

Surface and Volume Properties
Accessible surface: 567.08	Positive charged surface: 370.382	Negative charged surface: 191.662	Volume: 299.625
Hydrophobic surface: 459.417	Hydrophilic surface: 107.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.