MMsINC Database Search


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

MMsINC code: MMs03168969

Type: Neutral
Formula: C₁₁H₉N₅O

SMILES:

Oc1ccc(cc1)-c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C11H9N5O/c12-9-8-11(14-5-13-9)16-10(15-8)6-1-3-7(17)4-2-6/h1-5,17H,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4606 kcal/mol

Physical Properties
Molecular Weight: 227.227 g/mol	logS: -3.82779	SlogP: 1.3077	Reactive groups: 0

Topological Properties
Globularity: 0.00221047	Sterimol/B1: 2.12861	Sterimol/B2: 2.22341	Sterimol/B3: 2.92211
Sterimol/B4: 4.96322	Sterimol/L: 14.0169

Surface and Volume Properties
Accessible surface: 419.676	Positive charged surface: 285.887	Negative charged surface: 133.789	Volume: 201.125
Hydrophobic surface: 199.154	Hydrophilic surface: 220.522

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.