MMsINC Database Search


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MMsINC code: MMs01844770

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

O(CC)c1ccccc1Nc1nc(ncc1C(OCC)=O)-n1ncc(c1)C

InChI:

InChI=1/C19H21N5O3/c1-4-26-16-9-7-6-8-15(16)22-17-14(18(25)27-5-2)11-20-19(23-17)24-12-13(3)10-21-24/h6-12H,4-5H2,1-3H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.181 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -4.22197	SlogP: 3.28972	Reactive groups: 0

Topological Properties
Globularity: 0.0304311	Sterimol/B1: 2.41078	Sterimol/B2: 4.07824	Sterimol/B3: 4.75021
Sterimol/B4: 10.1699	Sterimol/L: 17.0517

Surface and Volume Properties
Accessible surface: 658.095	Positive charged surface: 474.82	Negative charged surface: 183.275	Volume: 349.625
Hydrophobic surface: 526.91	Hydrophilic surface: 131.185

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.