MMsINC Database Search


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MMsINC code: MMs01369932

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

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

InChI:

InChI=1/C13H15N3O2/c1-9(2)16-12(17)7-18-13-10-5-3-4-6-11(10)14-8-15-13/h3-6,8-9H,7H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0434 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.32305	SlogP: 1.5332	Reactive groups: 0

Topological Properties
Globularity: 0.02962	Sterimol/B1: 2.46572	Sterimol/B2: 4.09377	Sterimol/B3: 4.83735
Sterimol/B4: 4.96229	Sterimol/L: 15.6322

Surface and Volume Properties
Accessible surface: 495.472	Positive charged surface: 333.228	Negative charged surface: 156.549	Volume: 239.375
Hydrophobic surface: 334.422	Hydrophilic surface: 161.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.