MMsINC Database Search


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MMsINC code: MMs01728953

Type: Neutral
Formula: C₁₄H₁₂N₆O₃

SMILES:

O=C1NC(=O)NN=C1CC(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H12N6O3/c21-12(5-11-13(22)17-14(23)20-18-11)19-16-7-8-6-15-10-4-2-1-3-9(8)10/h1-4,6-7,15H,5H2,(H,19,21)(H2,17,20,22,23)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9892 kcal/mol

Physical Properties
Molecular Weight: 312.289 g/mol	logS: -3.03005	SlogP: 0.2035	Reactive groups: 0

Topological Properties
Globularity: 0.00242216	Sterimol/B1: 2.3729	Sterimol/B2: 2.37719	Sterimol/B3: 2.48979
Sterimol/B4: 7.07921	Sterimol/L: 16.7012

Surface and Volume Properties
Accessible surface: 539.155	Positive charged surface: 310.286	Negative charged surface: 223.025	Volume: 270.625
Hydrophobic surface: 239.873	Hydrophilic surface: 299.282

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.