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MMsINC code: MMs01733144

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

Oc1ccc2[nH]cnc2c1CN(C)C

InChI:

InChI=1/C10H13N3O/c1-13(2)5-7-9(14)4-3-8-10(7)12-6-11-8/h3-4,6,14H,5H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3259 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -1.31408	SlogP: 1.5965	Reactive groups: 0

Topological Properties
Globularity: 0.105877	Sterimol/B1: 3.01053	Sterimol/B2: 3.42591	Sterimol/B3: 3.45628
Sterimol/B4: 6.00726	Sterimol/L: 10.8645

Surface and Volume Properties
Accessible surface: 388.501	Positive charged surface: 318.941	Negative charged surface: 69.5603	Volume: 187.75
Hydrophobic surface: 301.64	Hydrophilic surface: 86.861

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01733145
IBS-ZINC00229695