MMsINC Database Search


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MMsINC code: MMs02439341

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

OC(C(O)CNc1c2nc[nH]c2ccc1)(C)C

InChI:

InChI=1/C12H17N3O2/c1-12(2,17)10(16)6-13-8-4-3-5-9-11(8)15-7-14-9/h3-5,7,10,13,16-17H,6H2,1-2H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4776 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.85038	SlogP: 1.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0484768	Sterimol/B1: 3.13447	Sterimol/B2: 3.48132	Sterimol/B3: 3.55053
Sterimol/B4: 5.70949	Sterimol/L: 14.2375

Surface and Volume Properties
Accessible surface: 460.45	Positive charged surface: 319.231	Negative charged surface: 141.219	Volume: 228.875
Hydrophobic surface: 290.953	Hydrophilic surface: 169.497

Pharmacophoric Properties
Hydrogen bond donors: 5	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.