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MMsINC code: MMs03946191

Type: Neutral
Formula: C₆H₇N₄O₂+

SMILES:

O=C1N(C)C(=O)Nc2[nH]c[nH+]c12

InChI:

InChI=1/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.894579 kcal/mol

Physical Properties
Molecular Weight: 167.148 g/mol	logS: -0.87592	SlogP: -0.5537	Reactive groups: 0

Topological Properties
Globularity: 0.0156594	Sterimol/B1: 2.09861	Sterimol/B2: 2.51303	Sterimol/B3: 3.50501
Sterimol/B4: 4.34881	Sterimol/L: 10.5275

Surface and Volume Properties
Accessible surface: 325.646	Positive charged surface: 260.953	Negative charged surface: 64.6931	Volume: 137.75
Hydrophobic surface: 98.0616	Hydrophilic surface: 227.5844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.