MMsINC Database Search


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MMsINC code: MMs01430156

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O(CC(=O)NC(C(C)C)C)c1ncnc2c1cccc2

InChI:

InChI=1/C15H19N3O2/c1-10(2)11(3)18-14(19)8-20-15-12-6-4-5-7-13(12)16-9-17-15/h4-7,9-11H,8H2,1-3H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1591 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.72659	SlogP: 2.1693	Reactive groups: 0

Topological Properties
Globularity: 0.0469074	Sterimol/B1: 2.26295	Sterimol/B2: 4.02286	Sterimol/B3: 5.29781
Sterimol/B4: 5.6476	Sterimol/L: 16.8685

Surface and Volume Properties
Accessible surface: 535.357	Positive charged surface: 358.816	Negative charged surface: 170.575	Volume: 272.375
Hydrophobic surface: 364.977	Hydrophilic surface: 170.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.