MMsINC Database Search


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MMsINC code: MMs00134765

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C(=O)Cn1c2c(nc1-c1ncccc1)cccc2)CC

InChI:

InChI=1/C16H15N3O2/c1-2-21-15(20)11-19-14-9-4-3-7-12(14)18-16(19)13-8-5-6-10-17-13/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6986 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.83029	SlogP: 2.9278	Reactive groups: 1

Topological Properties
Globularity: 0.0706279	Sterimol/B1: 2.28274	Sterimol/B2: 2.72822	Sterimol/B3: 3.56912
Sterimol/B4: 9.86856	Sterimol/L: 13.6885

Surface and Volume Properties
Accessible surface: 521.975	Positive charged surface: 338.171	Negative charged surface: 183.804	Volume: 271.625
Hydrophobic surface: 447.674	Hydrophilic surface: 74.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.