MMsINC Database Search


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MMsINC code: MMs02802298

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O1c2cc(N(C=O)c3n4c(nc3C)C=CC=C4)ccc2OC1

InChI:

InChI=1/C16H13N3O3/c1-11-16(18-7-3-2-4-15(18)17-11)19(9-20)12-5-6-13-14(8-12)22-10-21-13/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.437 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.01171	SlogP: 2.71222	Reactive groups: 0

Topological Properties
Globularity: 0.140593	Sterimol/B1: 2.38468	Sterimol/B2: 2.88024	Sterimol/B3: 5.50807
Sterimol/B4: 7.52918	Sterimol/L: 14.9102

Surface and Volume Properties
Accessible surface: 498.295	Positive charged surface: 299.336	Negative charged surface: 198.96	Volume: 270.875
Hydrophobic surface: 378.9	Hydrophilic surface: 119.395

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.