MMsINC Database Search


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

MMsINC code: MMs02355725

Type: Neutral
Formula: C₉H₁₄N₄O₂

SMILES:

Oc1ccccc1C(NN)CC(=O)NN

InChI:

InChI=1/C9H14N4O2/c10-12-7(5-9(15)13-11)6-3-1-2-4-8(6)14/h1-4,7,12,14H,5,10-11H2,(H,13,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4457 kcal/mol

Physical Properties
Molecular Weight: 210.237 g/mol	logS: -0.80819	SlogP: -0.6279	Reactive groups: 0

Topological Properties
Globularity: 0.114788	Sterimol/B1: 2.47747	Sterimol/B2: 3.27872	Sterimol/B3: 3.75215
Sterimol/B4: 5.80238	Sterimol/L: 13.1814

Surface and Volume Properties
Accessible surface: 417.278	Positive charged surface: 281.835	Negative charged surface: 135.443	Volume: 196
Hydrophobic surface: 180.259	Hydrophilic surface: 237.019

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.