MMsINC Database Search


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MMsINC code: MMs01347427

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)c1cc(ccc1C)C

InChI:

InChI=1/C19H21N5O/c1-11-6-7-12(2)16(8-11)18(25)22-17-10-15(5)23-24(17)19-20-13(3)9-14(4)21-19/h6-10H,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.009 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -5.21265	SlogP: 3.4567	Reactive groups: 0

Topological Properties
Globularity: 0.0148455	Sterimol/B1: 2.3711	Sterimol/B2: 2.42876	Sterimol/B3: 2.48628
Sterimol/B4: 10.405	Sterimol/L: 15.4571

Surface and Volume Properties
Accessible surface: 599.688	Positive charged surface: 369.923	Negative charged surface: 229.765	Volume: 332.125
Hydrophobic surface: 542.059	Hydrophilic surface: 57.629

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.