MMsINC Database Search


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MMsINC code: MMs02137853

Type: Neutral
Formula: C₁₃H₁₃N₇

SMILES:

n1c(CC)c(cnc1N)-c1nnnn1-c1ccccc1

InChI:

InChI=1/C13H13N7/c1-2-11-10(8-15-13(14)16-11)12-17-18-19-20(12)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5611 kcal/mol

Physical Properties
Molecular Weight: 267.296 g/mol	logS: -3.47963	SlogP: 1.26387	Reactive groups: 0

Topological Properties
Globularity: 0.200392	Sterimol/B1: 2.07118	Sterimol/B2: 3.5611	Sterimol/B3: 5.17296
Sterimol/B4: 7.02274	Sterimol/L: 12.0376

Surface and Volume Properties
Accessible surface: 474.972	Positive charged surface: 268.753	Negative charged surface: 173.995	Volume: 249.25
Hydrophobic surface: 311.873	Hydrophilic surface: 163.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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.