MMsINC Database Search


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MMsINC code: MMs00851164

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C20H19N5/c1-13-4-7-16(8-5-13)24-19-17-11-23-25(20(17)22-12-21-19)18-9-6-14(2)10-15(18)3/h4-12H,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.287 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -6.09272	SlogP: 4.48436	Reactive groups: 0

Topological Properties
Globularity: 0.0185048	Sterimol/B1: 2.56585	Sterimol/B2: 3.21102	Sterimol/B3: 3.42489
Sterimol/B4: 5.42429	Sterimol/L: 19.3755

Surface and Volume Properties
Accessible surface: 603.179	Positive charged surface: 390.169	Negative charged surface: 207.907	Volume: 328.875
Hydrophobic surface: 533.552	Hydrophilic surface: 69.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.