MMsINC Database Search


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

MMsINC code: MMs01551665

Type: Neutral
Formula: C₁₂H₁₁N₅O

SMILES:

O\N=C\1/C(n2ncnc2N=C/1C)c1ccccc1

InChI:

InChI=1/C12H11N5O/c1-8-10(16-18)11(9-5-3-2-4-6-9)17-12(15-8)13-7-14-17/h2-7,11,18H,1H3/b16-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.349 kcal/mol

Physical Properties
Molecular Weight: 241.254 g/mol	logS: -3.00544	SlogP: 1.8992	Reactive groups: 0

Topological Properties
Globularity: 0.440122	Sterimol/B1: 2.07162	Sterimol/B2: 3.17571	Sterimol/B3: 5.72138
Sterimol/B4: 8.21474	Sterimol/L: 10.3991

Surface and Volume Properties
Accessible surface: 441.984	Positive charged surface: 265.039	Negative charged surface: 176.945	Volume: 221
Hydrophobic surface: 270.537	Hydrophilic surface: 171.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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.