MMsINC Database Search


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MMsINC code: MMs02368790

Type: Neutral
Formula: C₁₃H₁₄N₄O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Nc1ncccn1

InChI:

InChI=1/C13H14N4O3/c1-19-9-4-5-11(20-2)10(8-9)16-13(18)17-12-14-6-3-7-15-12/h3-8H,1-2H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9863 kcal/mol

Physical Properties
Molecular Weight: 274.28 g/mol	logS: -2.85741	SlogP: 2.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0174902	Sterimol/B1: 2.31897	Sterimol/B2: 2.56577	Sterimol/B3: 2.9297
Sterimol/B4: 9.31954	Sterimol/L: 14.3257

Surface and Volume Properties
Accessible surface: 516.429	Positive charged surface: 410.617	Negative charged surface: 105.812	Volume: 251.125
Hydrophobic surface: 406.411	Hydrophilic surface: 110.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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.