MMsINC Database Search


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MMsINC code: MMs00851146

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NC(CC)C)-c1cc(ccc1)C

InChI:

InChI=1/C16H19N5/c1-4-12(3)20-15-14-9-19-21(16(14)18-10-17-15)13-7-5-6-11(2)8-13/h5-10,12H,4H2,1-3H3,(H,17,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.469 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.49066	SlogP: 3.33432	Reactive groups: 0

Topological Properties
Globularity: 0.0624318	Sterimol/B1: 1.969	Sterimol/B2: 3.41107	Sterimol/B3: 5.43757
Sterimol/B4: 5.65641	Sterimol/L: 16.6168

Surface and Volume Properties
Accessible surface: 547.685	Positive charged surface: 375.287	Negative charged surface: 167.036	Volume: 284.75
Hydrophobic surface: 439.611	Hydrophilic surface: 108.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.