MMsINC Database Search


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MMsINC code: MMs03231142

Type: Neutral
Formula: C₁₀H₇N₅

SMILES:

n1ccccc1\C=N\C(C(=N)C#N)C#N

InChI:

InChI=1/C10H7N5/c11-5-9(13)10(6-12)15-7-8-3-1-2-4-14-8/h1-4,7,10,13H/b13-9-,15-7+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0416 kcal/mol

Physical Properties
Molecular Weight: 197.201 g/mol	logS: -1.66739	SlogP: 0.936038	Reactive groups: 1

Topological Properties
Globularity: 0.0840477	Sterimol/B1: 2.94888	Sterimol/B2: 3.22374	Sterimol/B3: 4.79165
Sterimol/B4: 4.90783	Sterimol/L: 13.7425

Surface and Volume Properties
Accessible surface: 422.289	Positive charged surface: 231.445	Negative charged surface: 190.843	Volume: 191.25
Hydrophobic surface: 190.158	Hydrophilic surface: 232.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.