MMsINC Database Search


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MMsINC code: MMs02115443

Type: Neutral
Formula: C₁₀H₁₀N₄

SMILES:

n1(C(C(=N)C#N)C#N)c(ccc1C)C

InChI:

InChI=1/C10H10N4/c1-7-3-4-8(2)14(7)10(6-12)9(13)5-11/h3-4,10,13H,1-2H3/b13-9+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7948 kcal/mol

Physical Properties
Molecular Weight: 186.218 g/mol	logS: -1.63574	SlogP: 1.80848	Reactive groups: 1

Topological Properties
Globularity: 0.247348	Sterimol/B1: 2.35298	Sterimol/B2: 3.44066	Sterimol/B3: 4.79662
Sterimol/B4: 6.40656	Sterimol/L: 10.787

Surface and Volume Properties
Accessible surface: 389.971	Positive charged surface: 202.369	Negative charged surface: 187.602	Volume: 187.625
Hydrophobic surface: 212.229	Hydrophilic surface: 177.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.