MMsINC Database Search


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MMsINC code: MMs03946614

Type: Neutral
Formula: C₅H₅N₄O₂+

SMILES:

O=C1NC(=O)Nc2[nH]c[nH+]c12

InChI:

InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.64101 kcal/mol

Physical Properties
Molecular Weight: 153.121 g/mol	logS: -0.98191	SlogP: -0.8959	Reactive groups: 0

Topological Properties
Globularity: 7.93677e-07	Sterimol/B1: 2.09724	Sterimol/B2: 2.09803	Sterimol/B3: 3.63201
Sterimol/B4: 4.36406	Sterimol/L: 9.80928

Surface and Volume Properties
Accessible surface: 296.356	Positive charged surface: 212.814	Negative charged surface: 83.5422	Volume: 120
Hydrophobic surface: 21.7668	Hydrophilic surface: 274.5892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.