MMsINC Database Search


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MMsINC code: MMs02660241

Type: Neutral
Formula: C₁₃H₁₆N₄O₂

SMILES:

O(C(=O)C(Cc1n(cnc1)C)C(CC)(C#N)C#N)C

InChI:

InChI=1/C13H16N4O2/c1-4-13(7-14,8-15)11(12(18)19-3)5-10-6-16-9-17(10)2/h6,9,11H,4-5H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7917 kcal/mol

Physical Properties
Molecular Weight: 260.297 g/mol	logS: -1.46392	SlogP: 1.55454	Reactive groups: 0

Topological Properties
Globularity: 0.257763	Sterimol/B1: 2.06157	Sterimol/B2: 3.26525	Sterimol/B3: 5.22395
Sterimol/B4: 6.69776	Sterimol/L: 12.5626

Surface and Volume Properties
Accessible surface: 452.228	Positive charged surface: 319.426	Negative charged surface: 132.802	Volume: 252.5
Hydrophobic surface: 306.593	Hydrophilic surface: 145.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.