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MMsINC code: MMs01888920

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NCCN(C)C)\C(=N\O)\c1ccccc1

InChI:

InChI=1/C12H17N3O2/c1-15(2)9-8-13-12(16)11(14-17)10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H,13,16)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6556 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.57547	SlogP: 0.5427	Reactive groups: 0

Topological Properties
Globularity: 0.051638	Sterimol/B1: 2.37252	Sterimol/B2: 3.09309	Sterimol/B3: 4.52671
Sterimol/B4: 6.88062	Sterimol/L: 15.0364

Surface and Volume Properties
Accessible surface: 497.177	Positive charged surface: 348.05	Negative charged surface: 149.127	Volume: 238.875
Hydrophobic surface: 380.941	Hydrophilic surface: 116.236

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01888921
IBS-ZINC04694859