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MMsINC code: MMs01733134

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

Oc1ccc2[nH]c(nc2c1CN(C)C)C

InChI:

InChI=1/C11H15N3O/c1-7-12-9-4-5-10(15)8(6-14(2)3)11(9)13-7/h4-5,15H,6H2,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.027 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.30637	SlogP: 1.90492	Reactive groups: 0

Topological Properties
Globularity: 0.0768185	Sterimol/B1: 2.59691	Sterimol/B2: 3.18108	Sterimol/B3: 3.21895
Sterimol/B4: 7.24902	Sterimol/L: 11.2465

Surface and Volume Properties
Accessible surface: 424.077	Positive charged surface: 322.387	Negative charged surface: 101.69	Volume: 205.25
Hydrophobic surface: 346.992	Hydrophilic surface: 77.085

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

MMs01733135
IBS-ZINC00229665