MMsINC Database Search


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MMsINC code: MMs03451211

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

OCc1ccc(cc1)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C13H13N5O/c14-12-11-13(16-7-15-12)18(8-17-11)5-9-1-3-10(6-19)4-2-9/h1-4,7-8,19H,5-6H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9458 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -2.93701	SlogP: 1.4819	Reactive groups: 0

Topological Properties
Globularity: 0.116267	Sterimol/B1: 2.98301	Sterimol/B2: 3.66462	Sterimol/B3: 3.89131
Sterimol/B4: 6.09575	Sterimol/L: 14.8001

Surface and Volume Properties
Accessible surface: 472.075	Positive charged surface: 347.675	Negative charged surface: 124.4	Volume: 238.25
Hydrophobic surface: 247.912	Hydrophilic surface: 224.163

Pharmacophoric Properties
Hydrogen bond donors: 2	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.