MMsINC Database Search


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MMsINC code: MMs02082179

Type: Neutral
Formula: C₁₃H₁₄N₆

SMILES:

n1cnc2n(nnc2c1Nc1ccccc1C)CC

InChI:

InChI=1/C13H14N6/c1-3-19-13-11(17-18-19)12(14-8-15-13)16-10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6495 kcal/mol

Physical Properties
Molecular Weight: 254.297 g/mol	logS: -3.13729	SlogP: 2.55962	Reactive groups: 0

Topological Properties
Globularity: 0.0305283	Sterimol/B1: 2.28135	Sterimol/B2: 3.79423	Sterimol/B3: 4.32565
Sterimol/B4: 4.45388	Sterimol/L: 15.2757

Surface and Volume Properties
Accessible surface: 483.583	Positive charged surface: 312.108	Negative charged surface: 171.475	Volume: 243.875
Hydrophobic surface: 346.645	Hydrophilic surface: 136.938

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.