MMsINC Database Search


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MMsINC code: MMs03451436

Type: Neutral
Formula: C₅H₅N₃O

SMILES:

O=NNc1cccnc1

InChI:

InChI=1/C5H5N3O/c9-8-7-5-2-1-3-6-4-5/h1-4H,(H,7,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4065 kcal/mol

Physical Properties
Molecular Weight: 123.115 g/mol	logS: -0.28097	SlogP: 1.1749	Reactive groups: 0

Topological Properties
Globularity: 2.63899e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09831	Sterimol/B3: 2.91695
Sterimol/B4: 4.20222	Sterimol/L: 10.3195

Surface and Volume Properties
Accessible surface: 281.93	Positive charged surface: 156.834	Negative charged surface: 125.096	Volume: 111.5
Hydrophobic surface: 241.504	Hydrophilic surface: 40.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.