MMsINC Database Search


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MMsINC code: MMs03860387

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

[nH]1nc(nc1-c1ncccc1)/C(=C\N(C)C)/C#N

InChI:

InChI=1/C12H12N6/c1-18(2)8-9(7-13)11-15-12(17-16-11)10-5-3-4-6-14-10/h3-6,8H,1-2H3,(H,15,16,17)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4794 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -1.7425	SlogP: 1.29278	Reactive groups: 0

Topological Properties
Globularity: 0.148026	Sterimol/B1: 2.50941	Sterimol/B2: 3.07757	Sterimol/B3: 4.62074
Sterimol/B4: 7.31955	Sterimol/L: 13.6549

Surface and Volume Properties
Accessible surface: 476.001	Positive charged surface: 335.067	Negative charged surface: 140.934	Volume: 231.75
Hydrophobic surface: 330.162	Hydrophilic surface: 145.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.