MMsINC Database Search


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MMsINC code: MMs02311992

Type: Neutral
Formula: C₁₄H₁₄N₆

SMILES:

n1c(N2CC2)c2ncn(c2nc1N)Cc1ccccc1

InChI:

InChI=1/C14H14N6/c15-14-17-12(19-6-7-19)11-13(18-14)20(9-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.151 kcal/mol

Physical Properties
Molecular Weight: 266.308 g/mol	logS: -3.84398	SlogP: 1.5432	Reactive groups: 1

Topological Properties
Globularity: 0.145313	Sterimol/B1: 2.33526	Sterimol/B2: 4.38551	Sterimol/B3: 5.17116
Sterimol/B4: 5.49333	Sterimol/L: 13.892

Surface and Volume Properties
Accessible surface: 498.965	Positive charged surface: 322.28	Negative charged surface: 176.685	Volume: 255.5
Hydrophobic surface: 365.131	Hydrophilic surface: 133.834

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.