MMsINC Database Search


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MMsINC code: MMs02657528

Type: Neutral
Formula: C₇H₅N₃O

SMILES:

O=C1Nc2ncccc2C=N1

InChI:

InChI=1/C7H5N3O/c11-7-9-4-5-2-1-3-8-6(5)10-7/h1-4H,(H,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.7935 kcal/mol

Physical Properties
Molecular Weight: 147.137 g/mol	logS: -0.94577	SlogP: 1.046	Reactive groups: 0

Topological Properties
Globularity: 2.52859e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09797	Sterimol/B3: 3.62515
Sterimol/B4: 3.93555	Sterimol/L: 10.3086

Surface and Volume Properties
Accessible surface: 298.639	Positive charged surface: 192.153	Negative charged surface: 106.486	Volume: 129.375
Hydrophobic surface: 148.411	Hydrophilic surface: 150.228

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.