MMsINC Database Search


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MMsINC code: MMs03759729

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

Oc1c(\C=N\N(C)c2ccccc2)c(cnc1C)CO

InChI:

InChI=1/C15H17N3O2/c1-11-15(20)14(12(10-19)8-16-11)9-17-18(2)13-6-4-3-5-7-13/h3-9,19-20H,10H2,1-2H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7931 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -1.54681	SlogP: 2.32462	Reactive groups: 0

Topological Properties
Globularity: 0.0124197	Sterimol/B1: 1.969	Sterimol/B2: 2.44554	Sterimol/B3: 2.51611
Sterimol/B4: 8.45337	Sterimol/L: 14.4744

Surface and Volume Properties
Accessible surface: 512.429	Positive charged surface: 362.045	Negative charged surface: 150.384	Volume: 267.75
Hydrophobic surface: 408.596	Hydrophilic surface: 103.833

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: no related molecules available.