MMsINC Database Search


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MMsINC code: MMs00138780

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NCC)C

InChI:

InChI=1/C19H19N5O2/c1-3-20-18-21-16-15(17(25)22-19(26)23(16)2)24(18)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-10H,3,11H2,1-2H3,(H,20,21)(H,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4915 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -5.16551	SlogP: 3.0824	Reactive groups: 0

Topological Properties
Globularity: 0.109327	Sterimol/B1: 2.43336	Sterimol/B2: 3.66397	Sterimol/B3: 3.91251
Sterimol/B4: 9.79386	Sterimol/L: 14.9064

Surface and Volume Properties
Accessible surface: 559.837	Positive charged surface: 369.867	Negative charged surface: 180.9	Volume: 326.625
Hydrophobic surface: 390.237	Hydrophilic surface: 169.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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.