MMsINC Database Search


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MMsINC code: MMs02082183

Type: Neutral
Formula: C₁₄H₁₆N₆

SMILES:

n1cnc2n(nnc2c1Nc1ccc(cc1)CC)CC

InChI:

InChI=1/C14H16N6/c1-3-10-5-7-11(8-6-10)17-13-12-14(16-9-15-13)20(4-2)19-18-12/h5-9H,3-4H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8576 kcal/mol

Physical Properties
Molecular Weight: 268.324 g/mol	logS: -3.96596	SlogP: 2.81357	Reactive groups: 0

Topological Properties
Globularity: 0.030421	Sterimol/B1: 2.33918	Sterimol/B2: 3.70874	Sterimol/B3: 4.06697
Sterimol/B4: 4.35499	Sterimol/L: 17.7079

Surface and Volume Properties
Accessible surface: 523.203	Positive charged surface: 347.981	Negative charged surface: 175.223	Volume: 263
Hydrophobic surface: 351.563	Hydrophilic surface: 171.64

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.