MMsINC Database Search


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MMsINC code: MMs01833123

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2Nc1cc(ccc1)C)C)C)C

InChI:

InChI=1/C19H19N5/c1-11-6-5-7-15(8-11)22-16-10-14(4)21-19-17-12(2)9-13(3)20-18(17)23-24(16)19/h5-10,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.484 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -5.94299	SlogP: 4.37306	Reactive groups: 0

Topological Properties
Globularity: 0.0692255	Sterimol/B1: 2.73677	Sterimol/B2: 4.49974	Sterimol/B3: 4.92884
Sterimol/B4: 8.13294	Sterimol/L: 14.9892

Surface and Volume Properties
Accessible surface: 579.314	Positive charged surface: 360.751	Negative charged surface: 212.967	Volume: 318.25
Hydrophobic surface: 516.376	Hydrophilic surface: 62.938

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.