MMsINC Database Search


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MMsINC code: MMs02246151

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1Cc1ccccc1)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C19H19N5O2/c1-2-15-17(18(20)23-19(21)22-15)14-9-8-13(16(11-14)24(25)26)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9609 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -6.1772	SlogP: 3.36934	Reactive groups: 0

Topological Properties
Globularity: 0.151035	Sterimol/B1: 2.23273	Sterimol/B2: 2.6798	Sterimol/B3: 6.44304
Sterimol/B4: 7.10862	Sterimol/L: 15.9586

Surface and Volume Properties
Accessible surface: 596.329	Positive charged surface: 362.652	Negative charged surface: 232.46	Volume: 327.75
Hydrophobic surface: 339.72	Hydrophilic surface: 256.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.