MMsINC Database Search


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MMsINC code: MMs03204656

Type: Neutral
Formula: C₅H₅N₅O

SMILES:

ONc1nc2nc[nH]c2cn1

InChI:

InChI=1/C5H5N5O/c11-10-5-6-1-3-4(9-5)8-2-7-3/h1-2,11H,(H2,6,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9302 kcal/mol

Physical Properties
Molecular Weight: 151.129 g/mol	logS: -1.59795	SlogP: 0.154	Reactive groups: 0

Topological Properties
Globularity: 1.37874e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09852	Sterimol/B3: 2.53309
Sterimol/B4: 4.86377	Sterimol/L: 11.4346

Surface and Volume Properties
Accessible surface: 308.14	Positive charged surface: 225.455	Negative charged surface: 82.6854	Volume: 123.375
Hydrophobic surface: 118.063	Hydrophilic surface: 190.077

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.