MMsINC Database Search


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MMsINC code: MMs02082064

Type: Neutral
Formula: C₁₆H₁₉N₇

SMILES:

n1cnc2n(nnc2c1N1CCN(CC1)c1ccccc1)CC

InChI:

InChI=1/C16H19N7/c1-2-23-16-14(19-20-23)15(17-12-18-16)22-10-8-21(9-11-22)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.635 kcal/mol

Physical Properties
Molecular Weight: 309.377 g/mol	logS: -3.1545	SlogP: 1.8342	Reactive groups: 0

Topological Properties
Globularity: 0.0400637	Sterimol/B1: 2.31529	Sterimol/B2: 3.24328	Sterimol/B3: 4.25523
Sterimol/B4: 5.3278	Sterimol/L: 18.3813

Surface and Volume Properties
Accessible surface: 554.936	Positive charged surface: 391.315	Negative charged surface: 163.621	Volume: 297.75
Hydrophobic surface: 407.181	Hydrophilic surface: 147.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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.