MMsINC Database Search


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MMsINC code: MMs01720258

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

o1c(cnc1CN1C(=O)C(N(C)C1=O)(C)C)-c1ccccc1

InChI:

InChI=1/C16H17N3O3/c1-16(2)14(20)19(15(21)18(16)3)10-13-17-9-12(22-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.344 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.39235	SlogP: 2.7806	Reactive groups: 0

Topological Properties
Globularity: 0.100451	Sterimol/B1: 2.74197	Sterimol/B2: 3.64456	Sterimol/B3: 4.29556
Sterimol/B4: 5.76295	Sterimol/L: 15.4063

Surface and Volume Properties
Accessible surface: 546.125	Positive charged surface: 357.044	Negative charged surface: 189.081	Volume: 283.75
Hydrophobic surface: 421.475	Hydrophilic surface: 124.65

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.