MMsINC Database Search


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MMsINC code: MMs01730969

Type: Neutral
Formula: C₁₁H₁₆N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)NN=C(C)C)C

InChI:

InChI=1/C11H16N6O2/c1-6(2)13-14-10-12-8-7(15(10)3)9(18)17(5)11(19)16(8)4/h1-5H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4443 kcal/mol

Physical Properties
Molecular Weight: 264.289 g/mol	logS: -1.45772	SlogP: 1.2288	Reactive groups: 0

Topological Properties
Globularity: 0.0172988	Sterimol/B1: 2.51371	Sterimol/B2: 2.51839	Sterimol/B3: 3.78286
Sterimol/B4: 5.94279	Sterimol/L: 14.8408

Surface and Volume Properties
Accessible surface: 494.204	Positive charged surface: 381.478	Negative charged surface: 112.726	Volume: 245.625
Hydrophobic surface: 371.157	Hydrophilic surface: 123.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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.