MMsINC Database Search


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MMsINC code: MMs00767800

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CC(O\N=C(/N)\c1ncccc1)=O)c1ccc(cc1)CC

InChI:

InChI=1/C16H17N3O3/c1-2-12-6-8-13(9-7-12)21-11-15(20)22-19-16(17)14-5-3-4-10-18-14/h3-10H,2,11H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.369 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.88897	SlogP: 1.88647	Reactive groups: 0

Topological Properties
Globularity: 0.00998158	Sterimol/B1: 2.03142	Sterimol/B2: 3.57609	Sterimol/B3: 3.82008
Sterimol/B4: 4.57031	Sterimol/L: 20.4963

Surface and Volume Properties
Accessible surface: 585.037	Positive charged surface: 381.392	Negative charged surface: 203.645	Volume: 284.125
Hydrophobic surface: 423.787	Hydrophilic surface: 161.25

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.