MMsINC Database Search


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MMsINC code: MMs02420271

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O(CC)c1ccc(N=Nc2c(nc(nc2C)N)-c2ccccc2)cc1

InChI:

InChI=1/C19H19N5O/c1-3-25-16-11-9-15(10-12-16)23-24-17-13(2)21-19(20)22-18(17)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H2,20,21,22)/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5297 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.58932	SlogP: 4.84832	Reactive groups: 0

Topological Properties
Globularity: 0.0376643	Sterimol/B1: 2.60361	Sterimol/B2: 3.72342	Sterimol/B3: 6.04839
Sterimol/B4: 6.23147	Sterimol/L: 17.5218

Surface and Volume Properties
Accessible surface: 610.183	Positive charged surface: 392.97	Negative charged surface: 213.489	Volume: 325.375
Hydrophobic surface: 471.589	Hydrophilic surface: 138.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.