MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00854389

Type: Neutral
Formula: C₆H₇N₅O

SMILES:

OCc1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C6H7N5O/c7-5-4-6(9-2-8-5)11-3(1-12)10-4/h2,12H,1H2,(H3,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8889 kcal/mol

Physical Properties
Molecular Weight: 165.156 g/mol	logS: -1.10692	SlogP: -0.3062	Reactive groups: 0

Topological Properties
Globularity: 0.0127757	Sterimol/B1: 2.2568	Sterimol/B2: 2.37416	Sterimol/B3: 2.37595
Sterimol/B4: 5.5942	Sterimol/L: 10.8235

Surface and Volume Properties
Accessible surface: 339.324	Positive charged surface: 269.315	Negative charged surface: 70.0082	Volume: 145.25
Hydrophobic surface: 94.065	Hydrophilic surface: 245.259

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.