MMsINC Database Search


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

MMsINC code: MMs02082012

Type: Neutral
Formula: C₁₂H₁₁N₇O

SMILES:

O=C(N)c1ccc(Nc2ncnc3n(nnc23)C)cc1

InChI:

InChI=1/C12H11N7O/c1-19-12-9(17-18-19)11(14-6-15-12)16-8-4-2-7(3-5-8)10(13)20/h2-6H,1H3,(H2,13,20)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1737 kcal/mol

Physical Properties
Molecular Weight: 269.268 g/mol	logS: -2.90173	SlogP: 0.96	Reactive groups: 0

Topological Properties
Globularity: 0.0162364	Sterimol/B1: 2.57299	Sterimol/B2: 2.81398	Sterimol/B3: 3.8104
Sterimol/B4: 4.76282	Sterimol/L: 16.1253

Surface and Volume Properties
Accessible surface: 479.748	Positive charged surface: 313.156	Negative charged surface: 166.592	Volume: 237.875
Hydrophobic surface: 246.848	Hydrophilic surface: 232.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.