MMsINC Database Search


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MMsINC code: MMs02434130

Type: Neutral
Formula: C₇H₆N₃O+

SMILES:

O=C(N)c1ccccc1[N+]#N

InChI:

InChI=1/C7H5N3O/c8-7(11)5-3-1-2-4-6(5)10-9/h1-4H,(H-,8,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0908 kcal/mol

Physical Properties
Molecular Weight: 148.145 g/mol	logS: -1.67762	SlogP: 1.27008	Reactive groups: 0

Topological Properties
Globularity: 1.73558e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09881	Sterimol/B3: 2.51427
Sterimol/B4: 6.88075	Sterimol/L: 9.85791

Surface and Volume Properties
Accessible surface: 315.11	Positive charged surface: 153.385	Negative charged surface: 161.725	Volume: 134.75
Hydrophobic surface: 163.187	Hydrophilic surface: 151.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.