MMsINC Database Search


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

MMsINC code: MMs03462170

Type: Neutral
Formula: C₁₀H₁₄N₄O₂

SMILES:

O(C)c1ccccc1O\C=C/NN=C(N)N

InChI:

InChI=1/C10H14N4O2/c1-15-8-4-2-3-5-9(8)16-7-6-13-14-10(11)12/h2-7,13H,1H3,(H4,11,12,14)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9882 kcal/mol

Physical Properties
Molecular Weight: 222.248 g/mol	logS: -1.45126	SlogP: 0.3232	Reactive groups: 0

Topological Properties
Globularity: 0.0045342	Sterimol/B1: 2.33523	Sterimol/B2: 2.3522	Sterimol/B3: 2.39678
Sterimol/B4: 7.3566	Sterimol/L: 14.8252

Surface and Volume Properties
Accessible surface: 461.544	Positive charged surface: 311.11	Negative charged surface: 150.434	Volume: 212.25
Hydrophobic surface: 299.045	Hydrophilic surface: 162.499

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.