MMsINC Database Search


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MMsINC code: MMs02255570

Type: Neutral
Formula: C₅H₅N₅O₂

SMILES:

O=C1NC(=O)Nc2nc([nH]c12)N

InChI:

InChI=1/C5H5N5O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H5,6,7,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-45.6211 kcal/mol

Physical Properties
Molecular Weight: 167.128 g/mol	logS: -1.32892	SlogP: -0.7328	Reactive groups: 0

Topological Properties
Globularity: 5.65486e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0976	Sterimol/B3: 3.68965
Sterimol/B4: 4.29373	Sterimol/L: 10.5974

Surface and Volume Properties
Accessible surface: 312.58	Positive charged surface: 200.802	Negative charged surface: 111.778	Volume: 127.5
Hydrophobic surface: 3.60571	Hydrophilic surface: 308.97429

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.