MMsINC Database Search


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MMsINC code: MMs02255351

Type: Neutral
Formula: C₁₃H₁₁N₅

SMILES:

n1nnn(c1-c1cccnc1)-c1ccc(cc1)C

InChI:

InChI=1/C13H11N5/c1-10-4-6-12(7-5-10)18-13(15-16-17-18)11-3-2-8-14-9-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2446 kcal/mol

Physical Properties
Molecular Weight: 237.266 g/mol	logS: -2.95477	SlogP: 2.03272	Reactive groups: 0

Topological Properties
Globularity: 0.0780538	Sterimol/B1: 2.81686	Sterimol/B2: 3.11136	Sterimol/B3: 3.72101
Sterimol/B4: 6.68523	Sterimol/L: 12.09

Surface and Volume Properties
Accessible surface: 436.922	Positive charged surface: 239.901	Negative charged surface: 163.181	Volume: 225.25
Hydrophobic surface: 377.223	Hydrophilic surface: 59.699

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.