MMsINC Database Search


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MMsINC code: MMs03077101

Type: Neutral
Formula: C₁₄H₁₄N₆

SMILES:

n1c(N)c2nc(N(C)c3ccccc3)ccc2nc1N

InChI:

InChI=1/C14H14N6/c1-20(9-5-3-2-4-6-9)11-8-7-10-12(18-11)13(15)19-14(16)17-10/h2-8H,1H3,(H4,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.189 kcal/mol

Physical Properties
Molecular Weight: 266.308 g/mol	logS: -3.26237	SlogP: 1.9571	Reactive groups: 0

Topological Properties
Globularity: 0.0693788	Sterimol/B1: 2.14135	Sterimol/B2: 3.33386	Sterimol/B3: 3.73828
Sterimol/B4: 7.49463	Sterimol/L: 13.8089

Surface and Volume Properties
Accessible surface: 490.019	Positive charged surface: 340.734	Negative charged surface: 149.284	Volume: 253.625
Hydrophobic surface: 297.508	Hydrophilic surface: 192.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.