MMsINC Database Search


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MMsINC code: MMs00098645

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

[nH]1c2c(nc1-c1cc(N)cc(N)c1)cc(N)cc2

InChI:

InChI=1/C13H13N5/c14-8-1-2-11-12(6-8)18-13(17-11)7-3-9(15)5-10(16)4-7/h1-6H,14-16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0862 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.65288	SlogP: 1.9765	Reactive groups: 0

Topological Properties
Globularity: 3.46834e-07	Sterimol/B1: 2.09817	Sterimol/B2: 2.10222	Sterimol/B3: 3.38796
Sterimol/B4: 5.71748	Sterimol/L: 14.6824

Surface and Volume Properties
Accessible surface: 462.709	Positive charged surface: 307.482	Negative charged surface: 155.227	Volume: 229.125
Hydrophobic surface: 244.765	Hydrophilic surface: 217.944

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 2	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.