MMsINC Database Search


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MMsINC code: MMs02237462

Type: Neutral
Formula: C₁₂H₁₂N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)-c1ncc(N)cc1)C

InChI:

InChI=1/C12H12N6O2/c1-16-10-9(11(19)17(2)12(16)20)18(6-15-10)8-4-3-7(13)5-14-8/h3-6H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5157 kcal/mol

Physical Properties
Molecular Weight: 272.268 g/mol	logS: -1.28619	SlogP: 0.4913	Reactive groups: 0

Topological Properties
Globularity: 0.00863981	Sterimol/B1: 2.50984	Sterimol/B2: 2.51296	Sterimol/B3: 3.0453
Sterimol/B4: 6.59397	Sterimol/L: 14.2

Surface and Volume Properties
Accessible surface: 462.328	Positive charged surface: 361.805	Negative charged surface: 100.524	Volume: 239.75
Hydrophobic surface: 301.459	Hydrophilic surface: 160.869

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.