MMsINC Database Search


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MMsINC code: MMs02814383

Type: Neutral
Formula: C₁₃H₁₁N₅

SMILES:

n1c(nc2nc(cnc2c1N)C)-c1ccccc1

InChI:

InChI=1/C13H11N5/c1-8-7-15-10-11(14)17-12(18-13(10)16-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,14,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9845 kcal/mol

Physical Properties
Molecular Weight: 237.266 g/mol	logS: -3.85519	SlogP: 1.97742	Reactive groups: 0

Topological Properties
Globularity: 0.0044897	Sterimol/B1: 2.10458	Sterimol/B2: 2.51228	Sterimol/B3: 2.52962
Sterimol/B4: 7.25089	Sterimol/L: 14.4919

Surface and Volume Properties
Accessible surface: 454.452	Positive charged surface: 295.355	Negative charged surface: 153.786	Volume: 227.125
Hydrophobic surface: 320.77	Hydrophilic surface: 133.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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.