MMsINC Database Search


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MMsINC code: MMs00582834

Type: Neutral
Formula: C₁₆H₁₃N₅O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc(ncc1)-n1cnnc1

InChI:

InChI=1/C16H13N5O3/c22-16(12-3-4-17-15(6-12)21-8-19-20-9-21)18-7-11-1-2-13-14(5-11)24-10-23-13/h1-6,8-9H,7,10H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5555 kcal/mol

Physical Properties
Molecular Weight: 323.312 g/mol	logS: -2.6235	SlogP: 1.5874	Reactive groups: 0

Topological Properties
Globularity: 0.0417428	Sterimol/B1: 2.65377	Sterimol/B2: 3.16742	Sterimol/B3: 4.86559
Sterimol/B4: 5.51147	Sterimol/L: 18.5141

Surface and Volume Properties
Accessible surface: 557.527	Positive charged surface: 364.399	Negative charged surface: 193.128	Volume: 286.75
Hydrophobic surface: 383.208	Hydrophilic surface: 174.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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.