MMsINC Database Search


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MMsINC code: MMs02740098

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

o1c(ccc1C)C(=O)N1N=C(CC1(O)c1cccnc1)CC

InChI:

InChI=1/C16H17N3O3/c1-3-13-9-16(21,12-5-4-8-17-10-12)19(18-13)15(20)14-7-6-11(2)22-14/h4-8,10,21H,3,9H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3349 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.63109	SlogP: 2.75172	Reactive groups: 0

Topological Properties
Globularity: 0.152631	Sterimol/B1: 2.44566	Sterimol/B2: 3.69316	Sterimol/B3: 4.76468
Sterimol/B4: 8.52011	Sterimol/L: 13.9821

Surface and Volume Properties
Accessible surface: 526.644	Positive charged surface: 350.42	Negative charged surface: 176.224	Volume: 286.875
Hydrophobic surface: 432.508	Hydrophilic surface: 94.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.