MMsINC Database Search


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

MMsINC code: MMs03142395

Type: Neutral
Formula: C₁₁H₁₂N₆O₂

SMILES:

OC(=O)c1ccc(NC=2N=C(N)C(=N)N(N=2)C)cc1

InChI:

InChI=1/C11H12N6O2/c1-17-9(13)8(12)15-11(16-17)14-7-4-2-6(3-5-7)10(18)19/h2-5,13H,1H3,(H,18,19)(H3,12,14,15,16)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1427 kcal/mol

Physical Properties
Molecular Weight: 260.257 g/mol	logS: -2.60853	SlogP: 0.34757	Reactive groups: 0

Topological Properties
Globularity: 0.0410738	Sterimol/B1: 2.52894	Sterimol/B2: 3.35014	Sterimol/B3: 3.76731
Sterimol/B4: 5.50658	Sterimol/L: 14.8551

Surface and Volume Properties
Accessible surface: 470.596	Positive charged surface: 316.517	Negative charged surface: 154.078	Volume: 230.75
Hydrophobic surface: 205.703	Hydrophilic surface: 264.893

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

MMs03142396
PUBCHEM-ZINC04618672