MMsINC Database Search


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MMsINC code: MMs03204241

Type: Neutral
Formula: C₆H₇N₅O₂

SMILES:

O=C1N(C)C(=N)N(O)c2nc[nH]c12

InChI:

InChI=1/C6H7N5O2/c1-10-5(12)3-4(9-2-8-3)11(13)6(10)7/h2,7,13H,1H3,(H,8,9)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0867 kcal/mol

Physical Properties
Molecular Weight: 181.155 g/mol	logS: -0.90446	SlogP: -0.37433	Reactive groups: 0

Topological Properties
Globularity: 0.0434929	Sterimol/B1: 2.54688	Sterimol/B2: 2.83802	Sterimol/B3: 3.00702
Sterimol/B4: 5.88617	Sterimol/L: 10.5201

Surface and Volume Properties
Accessible surface: 336.715	Positive charged surface: 236.564	Negative charged surface: 100.152	Volume: 148.25
Hydrophobic surface: 136.667	Hydrophilic surface: 200.048

Pharmacophoric Properties
Hydrogen bond donors: 4	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.