MMsINC Database Search


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MMsINC code: MMs01845293

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

o1cccc1C(=O)N1CCN(CC1)c1ncnc2c3c([nH]c12)cccc3C

InChI:

InChI=1/C20H19N5O2/c1-13-4-2-5-14-16(13)17-18(23-14)19(22-12-21-17)24-7-9-25(10-8-24)20(26)15-6-3-11-27-15/h2-6,11-12,23H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.026 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -4.8406	SlogP: 2.97492	Reactive groups: 0

Topological Properties
Globularity: 0.0498067	Sterimol/B1: 2.56529	Sterimol/B2: 4.76916	Sterimol/B3: 4.91069
Sterimol/B4: 5.73612	Sterimol/L: 17.1492

Surface and Volume Properties
Accessible surface: 606.445	Positive charged surface: 393.102	Negative charged surface: 207.766	Volume: 335.875
Hydrophobic surface: 489.032	Hydrophilic surface: 117.413

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.