MMsINC Database Search


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MMsINC code: MMs03842707

Type: Neutral
Formula: C₁₆H₁₃N₅O₂

SMILES:

Oc1ccccc1\C=N\C(=N/c1nc(O)c2c(n1)cccc2)\N

InChI:

InChI=1/C16H13N5O2/c17-15(18-9-10-5-1-4-8-13(10)22)21-16-19-12-7-3-2-6-11(12)14(23)20-16/h1-9,22H,(H3,17,19,20,21,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2221 kcal/mol

Physical Properties
Molecular Weight: 307.313 g/mol	logS: -4.67755	SlogP: 2.1063	Reactive groups: 0

Topological Properties
Globularity: 0.0671518	Sterimol/B1: 2.62464	Sterimol/B2: 3.11586	Sterimol/B3: 5.09624
Sterimol/B4: 5.10676	Sterimol/L: 18.2244

Surface and Volume Properties
Accessible surface: 555.737	Positive charged surface: 332.103	Negative charged surface: 219.079	Volume: 280
Hydrophobic surface: 335.268	Hydrophilic surface: 220.469

Pharmacophoric Properties
Hydrogen bond donors: 3	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.