MMsINC Database Search


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MMsINC code: MMs02388619

Type: Neutral
Formula: C₇H₇N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([N+]#N)nc12)C

InChI:

InChI=1/C7H6N6O2/c1-12-4-3(9-6(10-4)11-8)5(14)13(2)7(12)15/h1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7126 kcal/mol

Physical Properties
Molecular Weight: 207.173 g/mol	logS: -1.43668	SlogP: 0.53608	Reactive groups: 0

Topological Properties
Globularity: 0.0247035	Sterimol/B1: 2.03713	Sterimol/B2: 2.37429	Sterimol/B3: 2.51326
Sterimol/B4: 7.00792	Sterimol/L: 12.148

Surface and Volume Properties
Accessible surface: 373.337	Positive charged surface: 229.137	Negative charged surface: 144.2	Volume: 168.375
Hydrophobic surface: 168.545	Hydrophilic surface: 204.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.