MMsINC Database Search


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

MMsINC code: MMs02496196

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

O1C2C(OC2)CC1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H11N3O3/c10-7-1-2-12(9(13)11-7)8-3-5-6(15-8)4-14-5/h1-2,5-6,8H,3-4H2,(H2,10,11,13)/t5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4109 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -1.17328	SlogP: -0.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0522438	Sterimol/B1: 2.52115	Sterimol/B2: 2.8928	Sterimol/B3: 3.14058
Sterimol/B4: 5.52216	Sterimol/L: 12.4094

Surface and Volume Properties
Accessible surface: 382.971	Positive charged surface: 196.249	Negative charged surface: 122.566	Volume: 181.25
Hydrophobic surface: 173.365	Hydrophilic surface: 209.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.