MMsINC Database Search


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MMsINC code: MMs00011596

Type: Neutral
Formula: C₇H₉N₅O

SMILES:

OCCNc1ncnc2[nH]cnc12

InChI:

InChI=1/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.339 kcal/mol

Physical Properties
Molecular Weight: 179.183 g/mol	logS: -1.37712	SlogP: -0.2429	Reactive groups: 0

Topological Properties
Globularity: 0.0292791	Sterimol/B1: 2.44303	Sterimol/B2: 2.52444	Sterimol/B3: 2.79023
Sterimol/B4: 6.74025	Sterimol/L: 11.7074

Surface and Volume Properties
Accessible surface: 371.515	Positive charged surface: 314.029	Negative charged surface: 57.4859	Volume: 160.25
Hydrophobic surface: 183.928	Hydrophilic surface: 187.587

Pharmacophoric Properties
Hydrogen bond donors: 5	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.