MMsINC Database Search


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MMsINC code: MMs01000896

Type: Neutral
Formula: C₁₂H₉N₅O₂

SMILES:

O1c2cc(Nc3ncnc4[nH]cnc34)ccc2OC1

InChI:

InChI=1/C12H9N5O2/c1-2-8-9(19-6-18-8)3-7(1)17-12-10-11(14-4-13-10)15-5-16-12/h1-5H,6H2,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5171 kcal/mol

Physical Properties
Molecular Weight: 255.237 g/mol	logS: -3.35862	SlogP: 1.8252	Reactive groups: 0

Topological Properties
Globularity: 0.0318181	Sterimol/B1: 2.44314	Sterimol/B2: 2.45042	Sterimol/B3: 3.53841
Sterimol/B4: 6.40825	Sterimol/L: 14.1864

Surface and Volume Properties
Accessible surface: 446.232	Positive charged surface: 333.07	Negative charged surface: 113.162	Volume: 216.875
Hydrophobic surface: 264.113	Hydrophilic surface: 182.119

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.