MMsINC Database Search


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MMsINC code: MMs02697465

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H17N3O2/c1-4-20-13-7-5-6-12(9-13)14(19)18-15-16-10(2)8-11(3)17-15/h5-9H,4H2,1-3H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3131 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.86384	SlogP: 2.74444	Reactive groups: 0

Topological Properties
Globularity: 0.00823962	Sterimol/B1: 2.376	Sterimol/B2: 2.51361	Sterimol/B3: 3.56861
Sterimol/B4: 6.21879	Sterimol/L: 17.721

Surface and Volume Properties
Accessible surface: 544.091	Positive charged surface: 354.605	Negative charged surface: 189.486	Volume: 269.125
Hydrophobic surface: 444.249	Hydrophilic surface: 99.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.