MMsINC Database Search


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MMsINC code: MMs01787184

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1cc2c3N=CN(CCCOC)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C15H17N3O3/c1-20-7-3-6-18-9-16-13-11-8-10(21-2)4-5-12(11)17-14(13)15(18)19/h4-5,8-9,17H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0603 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.81935	SlogP: 2.3286	Reactive groups: 0

Topological Properties
Globularity: 0.0286103	Sterimol/B1: 2.47845	Sterimol/B2: 3.72844	Sterimol/B3: 4.25819
Sterimol/B4: 4.32178	Sterimol/L: 18.793

Surface and Volume Properties
Accessible surface: 533.378	Positive charged surface: 402.661	Negative charged surface: 126.057	Volume: 273.5
Hydrophobic surface: 416.33	Hydrophilic surface: 117.048

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.