MMsINC Database Search


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

MMsINC code: MMs02272025

Type: Neutral
Formula: C₇H₉N₅O₂

SMILES:

O=C1NC(=Nc2ncn(c12)CCO)N

InChI:

InChI=1/C7H9N5O2/c8-7-10-5-4(6(14)11-7)12(1-2-13)3-9-5/h3,13H,1-2H2,(H3,8,10,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.2358 kcal/mol

Physical Properties
Molecular Weight: 195.182 g/mol	logS: -0.89853	SlogP: -1.1686	Reactive groups: 0

Topological Properties
Globularity: 0.0547266	Sterimol/B1: 2.17392	Sterimol/B2: 2.82622	Sterimol/B3: 2.85841
Sterimol/B4: 5.81263	Sterimol/L: 11.9979

Surface and Volume Properties
Accessible surface: 364.789	Positive charged surface: 268.814	Negative charged surface: 95.9748	Volume: 165.75
Hydrophobic surface: 117.683	Hydrophilic surface: 247.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.