MMsINC Database Search


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MMsINC code: MMs03449941

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=NNc1nccc(c1)C

InChI:

InChI=1/C6H7N3O/c1-5-2-3-7-6(4-5)8-9-10/h2-4H,1H3,(H,7,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.894 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -1.06615	SlogP: 1.48332	Reactive groups: 0

Topological Properties
Globularity: 0.0184609	Sterimol/B1: 2.10299	Sterimol/B2: 2.43108	Sterimol/B3: 2.51223
Sterimol/B4: 5.47529	Sterimol/L: 11.0889

Surface and Volume Properties
Accessible surface: 320.074	Positive charged surface: 171.747	Negative charged surface: 148.327	Volume: 129.25
Hydrophobic surface: 270.692	Hydrophilic surface: 49.382

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.