MMsINC Database Search


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MMsINC code: MMs00043397

Type: Neutral
Formula: C₇H₇N₃O

SMILES:

o1c2c(nc1NN)cccc2

InChI:

InChI=1/C7H7N3O/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0905 kcal/mol

Physical Properties
Molecular Weight: 149.153 g/mol	logS: -2.31744	SlogP: 1.1134	Reactive groups: 0

Topological Properties
Globularity: 0.0037613	Sterimol/B1: 2.10228	Sterimol/B2: 2.19703	Sterimol/B3: 3.38701
Sterimol/B4: 4.49005	Sterimol/L: 11.446

Surface and Volume Properties
Accessible surface: 334.48	Positive charged surface: 205.101	Negative charged surface: 129.378	Volume: 136.875
Hydrophobic surface: 175.939	Hydrophilic surface: 158.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.