MMsINC Database Search


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MMsINC code: MMs02610668

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1cccnc1)-c1ccncc1

InChI:

InChI=1/C19H19N5O/c25-16-5-10-24(11-6-16)18-12-17(15-2-1-7-21-13-15)22-19(23-18)14-3-8-20-9-4-14/h1-4,7-9,12-13,16,25H,5-6,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9665 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -3.44081	SlogP: 2.5617	Reactive groups: 0

Topological Properties
Globularity: 0.0283994	Sterimol/B1: 2.99718	Sterimol/B2: 3.27674	Sterimol/B3: 3.60064
Sterimol/B4: 10.1003	Sterimol/L: 15.3765

Surface and Volume Properties
Accessible surface: 582.908	Positive charged surface: 422.204	Negative charged surface: 149.633	Volume: 322.375
Hydrophobic surface: 463.956	Hydrophilic surface: 118.952

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.