MMsINC Database Search


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MMsINC code: MMs03215975

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c2c(ncc1C)c1nc(n(c1cc2C)C)NCc1ccccc1

InChI:

InChI=1/C19H19N5/c1-12-9-15-17(18-16(12)22-13(2)10-20-18)23-19(24(15)3)21-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1001 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -3.63775	SlogP: 4.37104	Reactive groups: 0

Topological Properties
Globularity: 0.0351863	Sterimol/B1: 2.75238	Sterimol/B2: 3.61646	Sterimol/B3: 3.62349
Sterimol/B4: 7.52039	Sterimol/L: 18.2628

Surface and Volume Properties
Accessible surface: 604.388	Positive charged surface: 419.658	Negative charged surface: 184.729	Volume: 320.375
Hydrophobic surface: 531.519	Hydrophilic surface: 72.869

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.