MMsINC Database Search


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MMsINC code: MMs02382372

Type: Neutral
Formula: C₁₀H₆N₆

SMILES:

[nH]1ncc2c1cc(NN=C(C#N)C#N)cc2

InChI:

InChI=1/C10H6N6/c11-4-9(5-12)15-14-8-2-1-7-6-13-16-10(7)3-8/h1-3,6,14H,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8452 kcal/mol

Physical Properties
Molecular Weight: 210.2 g/mol	logS: -2.57527	SlogP: 1.37797	Reactive groups: 0

Topological Properties
Globularity: 6.9588e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09876	Sterimol/B3: 2.90023
Sterimol/B4: 5.55381	Sterimol/L: 13.7838

Surface and Volume Properties
Accessible surface: 417.194	Positive charged surface: 217.356	Negative charged surface: 193.453	Volume: 188.875
Hydrophobic surface: 175.464	Hydrophilic surface: 241.73

Pharmacophoric Properties
Hydrogen bond donors: 3	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.