MMsINC Database Search


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MMsINC code: MMs03013392

Type: Neutral
Formula: C₁₆H₁₁N₃O₂

SMILES:

OC(=O)c1cc2nc3c4c(n(c3nc2cc1)C)cccc4

InChI:

InChI=1/C16H11N3O2/c1-19-13-5-3-2-4-10(13)14-15(19)18-11-7-6-9(16(20)21)8-12(11)17-14/h2-8H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6979 kcal/mol

Physical Properties
Molecular Weight: 277.283 g/mol	logS: -4.36249	SlogP: 3.3321	Reactive groups: 0

Topological Properties
Globularity: 0.00359654	Sterimol/B1: 2.10443	Sterimol/B2: 2.10553	Sterimol/B3: 2.51258
Sterimol/B4: 7.46741	Sterimol/L: 16.013

Surface and Volume Properties
Accessible surface: 491.546	Positive charged surface: 295.466	Negative charged surface: 190.519	Volume: 252.625
Hydrophobic surface: 351.107	Hydrophilic surface: 140.439

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03013393
PUBCHEM-ZINC03406306