MMsINC Database Search


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MMsINC code: MMs03912795

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

Oc1c2c(nc(O)c1NC(=O)c1cccnc1)cccc2

InChI:

InChI=1/C15H11N3O3/c19-13-10-5-1-2-6-11(10)17-15(21)12(13)18-14(20)9-4-3-7-16-8-9/h1-8H,(H,18,20)(H2,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.35 kcal/mol

Physical Properties
Molecular Weight: 281.271 g/mol	logS: -2.27263	SlogP: 2.2933	Reactive groups: 0

Topological Properties
Globularity: 0.0497942	Sterimol/B1: 2.58038	Sterimol/B2: 3.04886	Sterimol/B3: 3.44797
Sterimol/B4: 6.09152	Sterimol/L: 16.3116

Surface and Volume Properties
Accessible surface: 491.504	Positive charged surface: 300.591	Negative charged surface: 186.039	Volume: 250.5
Hydrophobic surface: 326.924	Hydrophilic surface: 164.58

Pharmacophoric Properties
Hydrogen bond donors: 3	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.