MMsINC Database Search


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MMsINC code: MMs02384502

Type: Neutral
Formula: C₈H₅N₅

SMILES:

n1cc(N=NC(C#N)C#N)ccc1

InChI:

InChI=1/C8H5N5/c9-4-8(5-10)13-12-7-2-1-3-11-6-7/h1-3,6,8H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9475 kcal/mol

Physical Properties
Molecular Weight: 171.163 g/mol	logS: -0.95042	SlogP: 1.58107	Reactive groups: 0

Topological Properties
Globularity: 0.0399267	Sterimol/B1: 2.69391	Sterimol/B2: 3.17551	Sterimol/B3: 3.59843
Sterimol/B4: 4.47403	Sterimol/L: 12.1847

Surface and Volume Properties
Accessible surface: 378.917	Positive charged surface: 216.149	Negative charged surface: 162.768	Volume: 160
Hydrophobic surface: 203.814	Hydrophilic surface: 175.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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.