MMsINC Database Search


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

MMsINC code: MMs02330055

Type: Neutral
Formula: C₆H₆N₄O₂

SMILES:

O=C1NNC(=O)c2ncn(c12)C

InChI:

InChI=1/C6H6N4O2/c1-10-2-7-3-4(10)6(12)9-8-5(3)11/h2H,1H3,(H,8,11)(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7441 kcal/mol

Physical Properties
Molecular Weight: 166.14 g/mol	logS: -0.74197	SlogP: -0.8325	Reactive groups: 0

Topological Properties
Globularity: 0.018637	Sterimol/B1: 2.1028	Sterimol/B2: 2.51323	Sterimol/B3: 3.40838
Sterimol/B4: 4.65178	Sterimol/L: 9.86478

Surface and Volume Properties
Accessible surface: 318.36	Positive charged surface: 219.499	Negative charged surface: 98.8611	Volume: 135.75
Hydrophobic surface: 132.469	Hydrophilic surface: 185.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.