MMsINC Database Search


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MMsINC code: MMs00371252

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NCc1ncccc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C12H17N3O2/c1-12(2,3)15-11(17)10(16)14-8-9-6-4-5-7-13-9/h4-7H,8H2,1-3H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4398 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.57999	SlogP: 0.8789	Reactive groups: 0

Topological Properties
Globularity: 0.074868	Sterimol/B1: 2.08256	Sterimol/B2: 2.54356	Sterimol/B3: 4.40479
Sterimol/B4: 5.26588	Sterimol/L: 15.5348

Surface and Volume Properties
Accessible surface: 482.307	Positive charged surface: 323.819	Negative charged surface: 158.489	Volume: 233.75
Hydrophobic surface: 329.482	Hydrophilic surface: 152.825

Pharmacophoric Properties
Hydrogen bond donors: 2	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.