MMsINC Database Search


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MMsINC code: MMs01964874

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(c(C)c(c2c1NCc1ccccc1)C)-c1cccnc1

InChI:

InChI=1/C20H19N5/c1-14-15(2)25(17-9-6-10-21-12-17)20-18(14)19(23-13-24-20)22-11-16-7-4-3-5-8-16/h3-10,12-13H,11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0082 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -4.62391	SlogP: 4.31084	Reactive groups: 0

Topological Properties
Globularity: 0.0552249	Sterimol/B1: 2.73094	Sterimol/B2: 3.55356	Sterimol/B3: 3.82549
Sterimol/B4: 7.70413	Sterimol/L: 18.3789

Surface and Volume Properties
Accessible surface: 601.872	Positive charged surface: 403.109	Negative charged surface: 192.957	Volume: 330.875
Hydrophobic surface: 516.476	Hydrophilic surface: 85.396

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.