MMsINC Database Search


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MMsINC code: MMs03159152

Type: Neutral
Formula: C₁₃H₁₁N₇O₂

SMILES:

o1c(ccc1\C=N\n1nnnc1N)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C13H11N7O2/c14-12(21)9-3-1-8(2-4-9)11-6-5-10(22-11)7-16-20-13(15)17-18-19-20/h1-7H,(H2,14,21)(H2,15,17,19)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6074 kcal/mol

Physical Properties
Molecular Weight: 297.278 g/mol	logS: -3.9581	SlogP: 0.4964	Reactive groups: 0

Topological Properties
Globularity: 1.07684e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 3.85827
Sterimol/B4: 6.10579	Sterimol/L: 17.7559

Surface and Volume Properties
Accessible surface: 531.204	Positive charged surface: 281.816	Negative charged surface: 215.497	Volume: 257
Hydrophobic surface: 266.263	Hydrophilic surface: 264.941

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

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Ions/Tautomers related molecules: no related molecules available.