MMsINC Database Search


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MMsINC code: MMs01453144

Type: Neutral
Formula: C₁₂H₁₄N₆O

SMILES:

O=C(NN)CC(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/h2-5,7,17H,1,6,13H2,(H,16,19)(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0768 kcal/mol

Physical Properties
Molecular Weight: 258.285 g/mol	logS: -2.46005	SlogP: 0.44	Reactive groups: 1

Topological Properties
Globularity: 0.0415793	Sterimol/B1: 2.21333	Sterimol/B2: 2.7803	Sterimol/B3: 3.8246
Sterimol/B4: 7.4334	Sterimol/L: 16.0324

Surface and Volume Properties
Accessible surface: 493.595	Positive charged surface: 308.271	Negative charged surface: 179.788	Volume: 242
Hydrophobic surface: 238.677	Hydrophilic surface: 254.918

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.