MMsINC Database Search


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MMsINC code: MMs03809617

Type: Neutral
Formula: C₇H₅N₇

SMILES:

n1ccc(cc1)\C=N\N=C1N=NN=N1

InChI:

InChI=1/C7H5N7/c1-3-8-4-2-6(1)5-9-10-7-11-13-14-12-7/h1-5H/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8071 kcal/mol

Physical Properties
Molecular Weight: 187.166 g/mol	logS: -1.21718	SlogP: 1.6045	Reactive groups: 0

Topological Properties
Globularity: 2.13399e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09916	Sterimol/B3: 2.56556
Sterimol/B4: 5.29712	Sterimol/L: 13.4777

Surface and Volume Properties
Accessible surface: 371.732	Positive charged surface: 188.67	Negative charged surface: 114.697	Volume: 160.625
Hydrophobic surface: 251.218	Hydrophilic surface: 120.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.