MMsINC Database Search


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MMsINC code: MMs01005959

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

o1cccc1CNC(=O)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8179 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -4.50783	SlogP: 3.7243	Reactive groups: 0

Topological Properties
Globularity: 0.0755111	Sterimol/B1: 2.32163	Sterimol/B2: 3.09591	Sterimol/B3: 4.915
Sterimol/B4: 7.20924	Sterimol/L: 19.3763

Surface and Volume Properties
Accessible surface: 626.016	Positive charged surface: 362.491	Negative charged surface: 257.438	Volume: 332.75
Hydrophobic surface: 494.288	Hydrophilic surface: 131.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.