MMsINC Database Search


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

MMsINC code: MMs00499732

Type: Neutral
Formula: C₁₀H₁₀N₄O₂

SMILES:

OC(=O)CC(n1nnnc1)c1ccccc1

InChI:

InChI=1/C10H10N4O2/c15-10(16)6-9(14-7-11-12-13-14)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5958 kcal/mol

Physical Properties
Molecular Weight: 218.216 g/mol	logS: -0.87513	SlogP: 0.8327	Reactive groups: 0

Topological Properties
Globularity: 0.217438	Sterimol/B1: 3.23942	Sterimol/B2: 3.50833	Sterimol/B3: 4.10533
Sterimol/B4: 4.88645	Sterimol/L: 11.958

Surface and Volume Properties
Accessible surface: 403.332	Positive charged surface: 189.466	Negative charged surface: 180.139	Volume: 197.25
Hydrophobic surface: 268.192	Hydrophilic surface: 135.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00499733
CHEMBLOCK-ZINC00112506