MMsINC Database Search


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MMsINC code: MMs03472867

Type: Neutral
Formula: C₁₂H₁₈N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)N\N=C(/CC)\C)C

InChI:

InChI=1/C12H18N6O2/c1-6-7(2)14-15-11-13-9-8(16(11)3)10(19)18(5)12(20)17(9)4/h6H2,1-5H3,(H,13,15)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.37978 kcal/mol

Physical Properties
Molecular Weight: 278.316 g/mol	logS: -1.65949	SlogP: 1.6189	Reactive groups: 0

Topological Properties
Globularity: 0.0254569	Sterimol/B1: 2.35391	Sterimol/B2: 3.61643	Sterimol/B3: 3.89029
Sterimol/B4: 6.01308	Sterimol/L: 15.597

Surface and Volume Properties
Accessible surface: 530.716	Positive charged surface: 412.261	Negative charged surface: 118.455	Volume: 261.25
Hydrophobic surface: 379.415	Hydrophilic surface: 151.301

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.