MMsINC Database Search


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MMsINC code: MMs01656124

Type: Neutral
Formula: C₁₂H₁₄N₆O

SMILES:

O=C(NN)\C=C(/NNc1ncnc2c1cccc2)\C

InChI:

InChI=1/C12H14N6O/c1-8(6-11(19)16-13)17-18-12-9-4-2-3-5-10(9)14-7-15-12/h2-7,17H,13H2,1H3,(H,16,19)(H,14,15,18)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7247 kcal/mol

Physical Properties
Molecular Weight: 258.285 g/mol	logS: -2.59508	SlogP: 0.44	Reactive groups: 0

Topological Properties
Globularity: 0.00481248	Sterimol/B1: 2.09485	Sterimol/B2: 2.50452	Sterimol/B3: 2.77498
Sterimol/B4: 7.19026	Sterimol/L: 14.9613

Surface and Volume Properties
Accessible surface: 485.964	Positive charged surface: 301.364	Negative charged surface: 179.741	Volume: 240.125
Hydrophobic surface: 267.207	Hydrophilic surface: 218.757

Pharmacophoric Properties
Hydrogen bond donors: 4	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.